Datasets:
Add SupraBench molecular structures: SMILES + 2D images + 3D conformers (1,470 components)
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- README.md +101 -0
- data/components.parquet +3 -0
- failures.csv +41 -0
- structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.pdb +142 -0
- structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.sdf +194 -0
- structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.xyz +92 -0
- structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.pdb +63 -0
- structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.sdf +95 -0
- structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.xyz +47 -0
- structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.pdb +58 -0
- structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.sdf +84 -0
- structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.xyz +42 -0
- structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.pdb +182 -0
- structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.sdf +250 -0
- structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.xyz +122 -0
- structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.pdb +78 -0
- structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.sdf +111 -0
- structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.xyz +53 -0
- structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.pdb +61 -0
- structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.sdf +87 -0
- structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.xyz +41 -0
- structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.pdb +124 -0
- structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.sdf +176 -0
- structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.xyz +84 -0
- structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.pdb +16 -0
- structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.sdf +27 -0
- structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.xyz +13 -0
- structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.pdb +26 -0
- structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.sdf +37 -0
- structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.xyz +18 -0
- structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.pdb +99 -0
- structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.sdf +144 -0
- structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.xyz +71 -0
- structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.pdb +44 -0
- structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.sdf +64 -0
- structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.xyz +31 -0
- structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.pdb +44 -0
- structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.sdf +64 -0
- structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.xyz +31 -0
- structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.pdb +69 -0
- structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.sdf +102 -0
- structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.xyz +51 -0
- structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.pdb +42 -0
- structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.sdf +64 -0
- structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.xyz +32 -0
- structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.pdb +27 -0
- structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.sdf +40 -0
- structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.xyz +19 -0
- structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.pdb +38 -0
- structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.sdf +57 -0
README.md
ADDED
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---
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license: cc-by-4.0
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task_categories:
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- feature-extraction
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tags:
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- chemistry
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- supramolecular
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- molecular-structures
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- smiles
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- host-guest
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pretty_name: SupraBench Molecular Structures
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size_categories:
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- 1K<n<10K
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configs:
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- config_name: default
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data_files:
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- split: train
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path: data/components.parquet
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---
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# SupraBench Molecular Structures
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Resolved molecular structures (SMILES, 2D depictions, and 3D conformers) for every
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unique host and guest component in the SupraBench host–guest binding benchmark.
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## Contents
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| | count |
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|---|---|
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| Resolved components (this split) | 1470 |
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| Unique hosts + guests (total) | 1,510 |
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| With 2D image | 1470 |
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| With 3D conformer | 1416 |
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| Unresolved (see `failures.csv`) | 40 |
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## Schema
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| column | type | notes |
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|---|---|---|
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| `name` | string | molecule name as it appears in SupraBench |
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| `role` | string | `host`, `guest`, or `host,guest` |
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| `smiles` | string | canonical SMILES |
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| `inchikey` | string | InChIKey (also the structure-file basename) |
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| `smiles_source` | string | provenance of the SMILES (see below) |
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| `pubchem_cid` | int64 | PubChem CID where available; **negative values are SupraBank-internal synthetic IDs, not real CIDs**; null when unknown |
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| `suprabank_id` | string | SupraBank molecule id when resolved from SupraBank |
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| `has_3d` | bool | whether a 3D conformer was generated |
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| `structure_3d_basename` | string | basename for `structures_3d/<base>.{xyz,sdf,pdb}` |
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| `image_2d` | Image | 2D depiction (RDKit-rendered) |
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## 3D structures
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3D conformers are shipped as repo files under `structures_3d/`, one `.xyz`, `.sdf`,
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and `.pdb` per molecule, named by InChIKey. Look them up via `structure_3d_basename`:
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```python
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from datasets import load_dataset
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ds = load_dataset("<repo>", split="train")
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row = ds[0]
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base = row["structure_3d_basename"] # e.g. "ABCDEFGHIJKLMN-UHFFFAOYSA-N"
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# files: structures_3d/{base}.xyz / .sdf / .pdb
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```
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Conformers are generated with RDKit ETKDGv3 embedding + MMFF94/UFF minimization.
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## SMILES provenance (`smiles_source`)
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| source | count |
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|---|---|
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| `local:cano_smiles` | 938 |
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| `suprabank_api` | 260 |
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| `opsin` | 224 |
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| `host_dict` | 35 |
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| `question_text` | 7 |
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| `recover:opsin_cleaned` | 4 |
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| `local:inchi` | 2 |
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## Resolution & validation
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SMILES were resolved through a cascade: local SupraBank/CB7 dictionaries → InChI →
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the molecule's question-text → PubChem (by CID, name) → OPSIN (name→structure) →
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the SupraBank molecules catalog (exact-name match). Every resolved SMILES passes
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RDKit parsing, and host families (cucurbiturils, sulfonatocalixarenes, calixarenes)
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pass a chemistry sanity gate (atom/ring/charge counts must match the name). Entries
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that failed the gate, framework materials (zeolites), proteins, and supramolecular
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assemblies (rotaxanes) are excluded and listed in `failures.csv`.
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### Known limitations
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- **Stereochemistry**: a small number of stereoisomer pairs (cis/trans, R/S, L/D,
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anti/syn) share a flattened 2D skeleton because the source SMILES lack stereo
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descriptors; their InChIKeys (and thus structure files) coincide.
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- **Dedup**: image/3D files are de-duplicated by InChIKey, so several synonymous
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names can map to one structure file.
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## Sources & license
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Structures are derived from [SupraBank](https://suprabank.org/) (CC-BY-4.0),
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[PubChem](https://pubchem.ncbi.nlm.nih.gov/), and
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[OPSIN](https://github.com/dan2097/opsin). Released under CC-BY-4.0; please cite
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SupraBench and the upstream sources.
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data/components.parquet
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version https://git-lfs.github.com/spec/v1
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oid sha256:2a79c8dfb1a88d0083ca882703ee88f30bfd80e48f2a667673b05569e88c5121
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size 291029
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failures.csv
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name,role,reason,cid
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"5,11,17,23,29-Pentasulfonato-31,32,33,34,35-pentakis((4- methylpentyl)oxy)calix[5]arene",host,unresolved,
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"5,11,17,23,29-pentaguanidinium-31,32,33,34,35-penta (4-methylpentloxy) calix[5]arene",host,unresolved,
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"5,11,17,23,29-pentasulfonato-31,32,33,34,35-pentakis(dodecyloxy)calix[5]arene",host,unresolved,
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"5,11,17,23-tetrasulfonato-25,26,27,28-tetrakis(n-pentyl)-calix[4]arene",host,unresolved,
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Ferroceneacroboxylate,guest,unresolved,-657
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Human Serum Albumin,host,unresolved,
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Methyl Cucurbit[8]uril-Viologen-Rotaxane,host,unresolved,
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Protonated 1-isopropyl-4-methyl-DBO,guest,unresolved,
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Tetrahydropyridazinophthalazine-tetraone functionalized Cucurbit[6]uril,host,unresolved,
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bis(Trimethylamminomethyl)ferrocene,guest,unresolved,-106
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p-Sulfonatocalix[5]arene sodium salt,host,unresolved,
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p-Sulfonatothiacalix[4]arene sodium salt,host,unresolved,
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p-sulfonatocalix[4]arene-carboxymethylsubsituted,host,unresolved,
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sodium sulfonated pillar[6]arene,host,unresolved,
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sulfonated pillar[5]arene,host,unresolved,
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tetrasulfonato-tetrakis(n-butyl)-calix[4]arene,host,unresolved,
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tropylium cation,guest,unresolved,
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Cyclohexanohemi cucurbit[8]uril,host,"sanity:CB[8] needs N>=32, got 16",
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Octamethyl substituted CB[6],host,"sanity:CB[6] needs N>=24, got 12",
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Rotaxane,host,framework/protein,
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Zeolite L3.0,host,framework/protein,
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Zeolite Y15 (FAU15),host,framework/protein,
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Zeolite Y2.55 (FAU),host,framework/protein,
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"p-sulfonatocalix[4]arene-(2,3-dimethoxyphenyl-substituted)",host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(TEG-azidephenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(TEG-triazole-O-NBDphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(amino-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(aminomethylphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(benzoylamide-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(bromo-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(carboxamidophenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(carboxyphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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| 34 |
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p-sulfonatocalix[4]arene-(cyanophenyl-substituted,host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(methoxyphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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| 36 |
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p-sulfonatocalix[4]arene-(methylphenyl-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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| 37 |
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p-sulfonatocalix[4]arene-(naphthoylamide-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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| 38 |
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p-sulfonatocalix[4]arene-(nitro-substituted),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[4]arene-(phenyl),host,"sanity:sulfonatocalix[4] needs S>=4, got 3",
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p-sulfonatocalix[6]arene-(hexakis(dodecyloxy)-substituted),host,"sanity:sulfonatocalix[6] needs S>=6, got 4",
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twisted p-Sulfonatocalix[4]arene (methylcaboxylate substituted),host,"sanity:calix[4]arene needs aromatic6>=4, got 3",
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structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.pdb
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 6.946 -6.133 0.369 1.00 0.00 C
|
| 2 |
+
HETATM 2 N1 UNL 1 5.839 -5.168 0.307 1.00 0.00 N1+
|
| 3 |
+
HETATM 3 C2 UNL 1 5.374 -4.613 1.451 1.00 0.00 C
|
| 4 |
+
HETATM 4 C3 UNL 1 4.338 -3.695 1.419 1.00 0.00 C
|
| 5 |
+
HETATM 5 C4 UNL 1 3.775 -3.353 0.194 1.00 0.00 C
|
| 6 |
+
HETATM 6 C5 UNL 1 4.267 -3.926 -0.974 1.00 0.00 C
|
| 7 |
+
HETATM 7 C6 UNL 1 5.310 -4.833 -0.891 1.00 0.00 C
|
| 8 |
+
HETATM 8 C7 UNL 1 2.657 -2.395 0.137 1.00 0.00 C
|
| 9 |
+
HETATM 9 C8 UNL 1 3.013 -0.870 -0.053 1.00 0.00 C
|
| 10 |
+
HETATM 10 C9 UNL 1 4.267 -0.363 -0.327 1.00 0.00 C
|
| 11 |
+
HETATM 11 C10 UNL 1 4.141 1.041 -0.440 1.00 0.00 C
|
| 12 |
+
HETATM 12 C11 UNL 1 2.813 1.353 -0.229 1.00 0.00 C
|
| 13 |
+
HETATM 13 C12 UNL 1 2.191 2.803 -0.274 1.00 0.00 C
|
| 14 |
+
HETATM 14 C13 UNL 1 0.850 3.006 -0.234 1.00 0.00 C
|
| 15 |
+
HETATM 15 N2 UNL 1 -0.194 2.131 -0.125 1.00 0.00 N
|
| 16 |
+
HETATM 16 C14 UNL 1 -1.376 2.817 -0.135 1.00 0.00 C
|
| 17 |
+
HETATM 17 C15 UNL 1 -2.661 2.393 -0.037 1.00 0.00 C
|
| 18 |
+
HETATM 18 C16 UNL 1 -3.017 0.869 0.170 1.00 0.00 C
|
| 19 |
+
HETATM 19 C17 UNL 1 -4.268 0.366 0.464 1.00 0.00 C
|
| 20 |
+
HETATM 20 C18 UNL 1 -4.140 -1.037 0.589 1.00 0.00 C
|
| 21 |
+
HETATM 21 C19 UNL 1 -2.815 -1.353 0.365 1.00 0.00 C
|
| 22 |
+
HETATM 22 N3 UNL 1 -2.135 -0.185 0.117 1.00 0.00 N
|
| 23 |
+
HETATM 23 C20 UNL 1 -2.193 -2.803 0.409 1.00 0.00 C
|
| 24 |
+
HETATM 24 C21 UNL 1 -0.853 -3.007 0.356 1.00 0.00 C
|
| 25 |
+
HETATM 25 C22 UNL 1 -0.280 -4.336 0.426 1.00 0.00 C
|
| 26 |
+
HETATM 26 C23 UNL 1 1.040 -4.224 0.368 1.00 0.00 C
|
| 27 |
+
HETATM 27 C24 UNL 1 1.372 -2.819 0.240 1.00 0.00 C
|
| 28 |
+
HETATM 28 N4 UNL 1 0.191 -2.132 0.241 1.00 0.00 N
|
| 29 |
+
HETATM 29 C25 UNL 1 -3.128 -3.938 0.504 1.00 0.00 C
|
| 30 |
+
HETATM 30 C26 UNL 1 -3.485 -4.450 1.749 1.00 0.00 C
|
| 31 |
+
HETATM 31 C27 UNL 1 -4.357 -5.525 1.807 1.00 0.00 C
|
| 32 |
+
HETATM 32 N5 UNL 1 -4.861 -6.067 0.674 1.00 0.00 N1+
|
| 33 |
+
HETATM 33 C28 UNL 1 -4.519 -5.579 -0.541 1.00 0.00 C
|
| 34 |
+
HETATM 34 C29 UNL 1 -3.650 -4.508 -0.654 1.00 0.00 C
|
| 35 |
+
HETATM 35 C30 UNL 1 -5.778 -7.214 0.750 1.00 0.00 C
|
| 36 |
+
HETATM 36 C31 UNL 1 -3.781 3.348 -0.112 1.00 0.00 C
|
| 37 |
+
HETATM 37 C32 UNL 1 -4.272 3.943 1.047 1.00 0.00 C
|
| 38 |
+
HETATM 38 C33 UNL 1 -5.312 4.851 0.947 1.00 0.00 C
|
| 39 |
+
HETATM 39 N6 UNL 1 -5.848 5.156 -0.258 1.00 0.00 N1+
|
| 40 |
+
HETATM 40 C34 UNL 1 -5.377 4.586 -1.392 1.00 0.00 C
|
| 41 |
+
HETATM 41 C35 UNL 1 -4.340 3.670 -1.344 1.00 0.00 C
|
| 42 |
+
HETATM 42 C36 UNL 1 -6.941 6.135 -0.348 1.00 0.00 C
|
| 43 |
+
HETATM 43 C37 UNL 1 -1.044 4.221 -0.272 1.00 0.00 C
|
| 44 |
+
HETATM 44 C38 UNL 1 0.276 4.334 -0.317 1.00 0.00 C
|
| 45 |
+
HETATM 45 C39 UNL 1 3.126 3.940 -0.353 1.00 0.00 C
|
| 46 |
+
HETATM 46 C40 UNL 1 3.630 4.505 0.814 1.00 0.00 C
|
| 47 |
+
HETATM 47 C41 UNL 1 4.499 5.578 0.719 1.00 0.00 C
|
| 48 |
+
HETATM 48 N7 UNL 1 4.860 6.071 -0.488 1.00 0.00 N1+
|
| 49 |
+
HETATM 49 C42 UNL 1 4.377 5.530 -1.630 1.00 0.00 C
|
| 50 |
+
HETATM 50 C43 UNL 1 3.504 4.456 -1.589 1.00 0.00 C
|
| 51 |
+
HETATM 51 C44 UNL 1 5.781 7.214 -0.542 1.00 0.00 C
|
| 52 |
+
HETATM 52 N8 UNL 1 2.132 0.183 0.004 1.00 0.00 N
|
| 53 |
+
HETATM 53 H1 UNL 1 7.879 -5.565 0.329 1.00 0.00 H
|
| 54 |
+
HETATM 54 H2 UNL 1 6.875 -6.820 -0.477 1.00 0.00 H
|
| 55 |
+
HETATM 55 H3 UNL 1 6.874 -6.701 1.301 1.00 0.00 H
|
| 56 |
+
HETATM 56 H4 UNL 1 5.840 -4.909 2.385 1.00 0.00 H
|
| 57 |
+
HETATM 57 H5 UNL 1 3.952 -3.253 2.336 1.00 0.00 H
|
| 58 |
+
HETATM 58 H6 UNL 1 3.831 -3.660 -1.935 1.00 0.00 H
|
| 59 |
+
HETATM 59 H7 UNL 1 5.726 -5.300 -1.778 1.00 0.00 H
|
| 60 |
+
HETATM 60 H8 UNL 1 5.177 -0.930 -0.446 1.00 0.00 H
|
| 61 |
+
HETATM 61 H9 UNL 1 4.936 1.737 -0.662 1.00 0.00 H
|
| 62 |
+
HETATM 62 H10 UNL 1 -5.176 0.936 0.590 1.00 0.00 H
|
| 63 |
+
HETATM 63 H11 UNL 1 -4.933 -1.730 0.826 1.00 0.00 H
|
| 64 |
+
HETATM 64 H12 UNL 1 -1.132 -0.109 -0.042 1.00 0.00 H
|
| 65 |
+
HETATM 65 H13 UNL 1 -0.807 -5.267 0.517 1.00 0.00 H
|
| 66 |
+
HETATM 66 H14 UNL 1 1.724 -5.052 0.400 1.00 0.00 H
|
| 67 |
+
HETATM 67 H15 UNL 1 -3.073 -4.009 2.655 1.00 0.00 H
|
| 68 |
+
HETATM 68 H16 UNL 1 -4.655 -5.959 2.757 1.00 0.00 H
|
| 69 |
+
HETATM 69 H17 UNL 1 -4.946 -6.061 -1.416 1.00 0.00 H
|
| 70 |
+
HETATM 70 H18 UNL 1 -3.367 -4.114 -1.628 1.00 0.00 H
|
| 71 |
+
HETATM 71 H19 UNL 1 -6.099 -7.368 1.783 1.00 0.00 H
|
| 72 |
+
HETATM 72 H20 UNL 1 -5.242 -8.094 0.384 1.00 0.00 H
|
| 73 |
+
HETATM 73 H21 UNL 1 -6.649 -6.998 0.123 1.00 0.00 H
|
| 74 |
+
HETATM 74 H22 UNL 1 -3.829 3.698 2.010 1.00 0.00 H
|
| 75 |
+
HETATM 75 H23 UNL 1 -5.718 5.345 1.825 1.00 0.00 H
|
| 76 |
+
HETATM 76 H24 UNL 1 -5.836 4.875 -2.332 1.00 0.00 H
|
| 77 |
+
HETATM 77 H25 UNL 1 -3.949 3.215 -2.253 1.00 0.00 H
|
| 78 |
+
HETATM 78 H26 UNL 1 -6.506 7.085 -0.671 1.00 0.00 H
|
| 79 |
+
HETATM 79 H27 UNL 1 -7.674 5.774 -1.074 1.00 0.00 H
|
| 80 |
+
HETATM 80 H28 UNL 1 -7.420 6.243 0.629 1.00 0.00 H
|
| 81 |
+
HETATM 81 H29 UNL 1 -1.730 5.046 -0.321 1.00 0.00 H
|
| 82 |
+
HETATM 82 H30 UNL 1 0.806 5.264 -0.412 1.00 0.00 H
|
| 83 |
+
HETATM 83 H31 UNL 1 3.331 4.107 1.781 1.00 0.00 H
|
| 84 |
+
HETATM 84 H32 UNL 1 4.912 6.054 1.604 1.00 0.00 H
|
| 85 |
+
HETATM 85 H33 UNL 1 4.691 5.965 -2.574 1.00 0.00 H
|
| 86 |
+
HETATM 86 H34 UNL 1 3.109 4.018 -2.504 1.00 0.00 H
|
| 87 |
+
HETATM 87 H35 UNL 1 5.275 8.072 -0.090 1.00 0.00 H
|
| 88 |
+
HETATM 88 H36 UNL 1 6.682 6.950 0.019 1.00 0.00 H
|
| 89 |
+
HETATM 89 H37 UNL 1 6.045 7.435 -1.579 1.00 0.00 H
|
| 90 |
+
HETATM 90 H38 UNL 1 1.128 0.104 0.155 1.00 0.00 H
|
| 91 |
+
CONECT 1 2 53 54 55
|
| 92 |
+
CONECT 2 3 3 7
|
| 93 |
+
CONECT 3 4 56
|
| 94 |
+
CONECT 4 5 5 57
|
| 95 |
+
CONECT 5 6 8
|
| 96 |
+
CONECT 6 7 7 58
|
| 97 |
+
CONECT 7 59
|
| 98 |
+
CONECT 8 9 27 27
|
| 99 |
+
CONECT 9 10 10 52
|
| 100 |
+
CONECT 10 11 60
|
| 101 |
+
CONECT 11 12 12 61
|
| 102 |
+
CONECT 12 13 52
|
| 103 |
+
CONECT 13 14 14 45
|
| 104 |
+
CONECT 14 15 44
|
| 105 |
+
CONECT 15 16 16
|
| 106 |
+
CONECT 16 17 43
|
| 107 |
+
CONECT 17 18 18 36
|
| 108 |
+
CONECT 18 19 22
|
| 109 |
+
CONECT 19 20 20 62
|
| 110 |
+
CONECT 20 21 63
|
| 111 |
+
CONECT 21 22 23 23
|
| 112 |
+
CONECT 22 64
|
| 113 |
+
CONECT 23 24 29
|
| 114 |
+
CONECT 24 25 28 28
|
| 115 |
+
CONECT 25 26 26 65
|
| 116 |
+
CONECT 26 27 66
|
| 117 |
+
CONECT 27 28
|
| 118 |
+
CONECT 29 30 30 34
|
| 119 |
+
CONECT 30 31 67
|
| 120 |
+
CONECT 31 32 32 68
|
| 121 |
+
CONECT 32 33 35
|
| 122 |
+
CONECT 33 34 34 69
|
| 123 |
+
CONECT 34 70
|
| 124 |
+
CONECT 35 71 72 73
|
| 125 |
+
CONECT 36 37 37 41
|
| 126 |
+
CONECT 37 38 74
|
| 127 |
+
CONECT 38 39 39 75
|
| 128 |
+
CONECT 39 40 42
|
| 129 |
+
CONECT 40 41 41 76
|
| 130 |
+
CONECT 41 77
|
| 131 |
+
CONECT 42 78 79 80
|
| 132 |
+
CONECT 43 44 44 81
|
| 133 |
+
CONECT 44 82
|
| 134 |
+
CONECT 45 46 46 50
|
| 135 |
+
CONECT 46 47 83
|
| 136 |
+
CONECT 47 48 48 84
|
| 137 |
+
CONECT 48 49 51
|
| 138 |
+
CONECT 49 50 50 85
|
| 139 |
+
CONECT 50 86
|
| 140 |
+
CONECT 51 87 88 89
|
| 141 |
+
CONECT 52 90
|
| 142 |
+
END
|
structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.sdf
ADDED
|
@@ -0,0 +1,194 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
90 98 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9464 -6.1329 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
5.8391 -5.1681 0.3075 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
5.3737 -4.6130 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
4.3378 -3.6955 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.7753 -3.3532 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
4.2674 -3.9257 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.3097 -4.8327 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.6571 -2.3948 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.0132 -0.8698 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
4.2668 -0.3627 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
4.1407 1.0407 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.8133 1.3534 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
2.1911 2.8033 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
0.8503 3.0060 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-0.1939 2.1305 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-1.3761 2.8168 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.6611 2.3926 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.0167 0.8691 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-4.2679 0.3657 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-4.1401 -1.0367 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.8149 -1.3529 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.1352 -0.1846 0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.1933 -2.8027 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.8531 -3.0067 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-0.2795 -4.3359 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.0405 -4.2235 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1.3724 -2.8188 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
0.1907 -2.1316 0.2412 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-3.1280 -3.9382 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.4855 -4.4505 1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.3575 -5.5247 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.8611 -6.0674 0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.5189 -5.5793 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
|
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44 14 1 0
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20 63 1 0
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22 64 1 0
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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40 76 1 0
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| 179 |
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41 77 1 0
|
| 180 |
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42 78 1 0
|
| 181 |
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42 79 1 0
|
| 182 |
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42 80 1 0
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| 183 |
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44 82 1 0
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| 185 |
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| 187 |
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| 190 |
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| 191 |
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51 89 1 0
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| 192 |
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|
| 193 |
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M CHG 4 2 1 32 1 39 1 48 1
|
| 194 |
+
M END
|
structures_3d/ABCGFHPGHXSVKI-UHFFFAOYSA-O.xyz
ADDED
|
@@ -0,0 +1,92 @@
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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| 47 |
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| 48 |
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| 49 |
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| 50 |
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C 3.504465 4.455711 -1.589250
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| 53 |
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| 54 |
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N 2.132004 0.183066 0.003748
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| 55 |
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| 56 |
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| 62 |
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H 5.177493 -0.930269 -0.445883
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| 63 |
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H 4.935732 1.736674 -0.661521
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| 68 |
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H 1.723955 -5.051943 0.400160
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| 69 |
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| 72 |
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| 74 |
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| 76 |
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| 77 |
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H -3.949089 3.215370 -2.252875
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| 80 |
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H -6.506055 7.084863 -0.670517
|
| 81 |
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H -7.674094 5.774232 -1.074081
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| 82 |
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H -7.419690 6.242949 0.628507
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| 83 |
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H -1.729755 5.046495 -0.321442
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| 84 |
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| 85 |
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H 3.331455 4.106692 1.781215
|
| 86 |
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H 4.912085 6.054271 1.603592
|
| 87 |
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H 4.690605 5.964833 -2.574454
|
| 88 |
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H 3.109067 4.018324 -2.504198
|
| 89 |
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H 5.275181 8.071906 -0.090398
|
| 90 |
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H 6.681662 6.949517 0.019349
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| 91 |
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H 6.045152 7.434838 -1.578727
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| 92 |
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H 1.128438 0.104115 0.154539
|
structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.pdb
ADDED
|
@@ -0,0 +1,63 @@
|
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|
|
|
|
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|
|
|
|
|
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|
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|
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|
|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 N1 UNL 1 -2.032 -2.312 2.884 1.00 0.00 N1+
|
| 2 |
+
HETATM 2 C1 UNL 1 -2.960 -1.901 1.808 1.00 0.00 C
|
| 3 |
+
HETATM 3 C2 UNL 1 -2.807 -0.401 1.563 1.00 0.00 C
|
| 4 |
+
HETATM 4 C3 UNL 1 -2.867 -0.012 0.081 1.00 0.00 C
|
| 5 |
+
HETATM 5 C4 UNL 1 -1.643 -0.432 -0.754 1.00 0.00 C
|
| 6 |
+
HETATM 6 C5 UNL 1 -0.328 0.263 -0.352 1.00 0.00 C
|
| 7 |
+
HETATM 7 C6 UNL 1 0.091 1.358 -1.364 1.00 0.00 C
|
| 8 |
+
HETATM 8 O1 UNL 1 1.139 1.277 -2.011 1.00 0.00 O
|
| 9 |
+
HETATM 9 N2 UNL 1 -0.767 2.424 -1.481 1.00 0.00 N
|
| 10 |
+
HETATM 10 C7 UNL 1 -0.513 3.500 -2.431 1.00 0.00 C
|
| 11 |
+
HETATM 11 C8 UNL 1 -1.043 3.136 -3.817 1.00 0.00 C
|
| 12 |
+
HETATM 12 O2 UNL 1 -1.932 3.762 -4.383 1.00 0.00 O
|
| 13 |
+
HETATM 13 N3 UNL 1 -0.457 2.050 -4.402 1.00 0.00 N
|
| 14 |
+
HETATM 14 N4 UNL 1 0.783 -0.687 -0.299 1.00 0.00 N
|
| 15 |
+
HETATM 15 C9 UNL 1 0.986 -1.591 0.717 1.00 0.00 C
|
| 16 |
+
HETATM 16 O3 UNL 1 0.097 -1.921 1.508 1.00 0.00 O
|
| 17 |
+
HETATM 17 C10 UNL 1 2.362 -2.278 0.679 1.00 0.00 C
|
| 18 |
+
HETATM 18 N5 UNL 1 3.396 -1.428 0.107 1.00 0.00 N
|
| 19 |
+
HETATM 19 C11 UNL 1 3.849 -0.351 0.842 1.00 0.00 C
|
| 20 |
+
HETATM 20 O4 UNL 1 3.284 0.042 1.856 1.00 0.00 O
|
| 21 |
+
HETATM 21 C12 UNL 1 5.086 0.294 0.280 1.00 0.00 C
|
| 22 |
+
HETATM 22 H1 UNL 1 -1.056 -2.189 2.532 1.00 0.00 H
|
| 23 |
+
HETATM 23 H2 UNL 1 -2.120 -1.755 3.739 1.00 0.00 H
|
| 24 |
+
HETATM 24 H3 UNL 1 -2.124 -3.304 3.123 1.00 0.00 H
|
| 25 |
+
HETATM 25 H4 UNL 1 -3.971 -2.146 2.150 1.00 0.00 H
|
| 26 |
+
HETATM 26 H5 UNL 1 -2.718 -2.517 0.938 1.00 0.00 H
|
| 27 |
+
HETATM 27 H6 UNL 1 -3.631 0.110 2.080 1.00 0.00 H
|
| 28 |
+
HETATM 28 H7 UNL 1 -1.891 -0.008 2.017 1.00 0.00 H
|
| 29 |
+
HETATM 29 H8 UNL 1 -2.997 1.074 0.012 1.00 0.00 H
|
| 30 |
+
HETATM 30 H9 UNL 1 -3.765 -0.458 -0.367 1.00 0.00 H
|
| 31 |
+
HETATM 31 H10 UNL 1 -1.538 -1.521 -0.700 1.00 0.00 H
|
| 32 |
+
HETATM 32 H11 UNL 1 -1.868 -0.215 -1.807 1.00 0.00 H
|
| 33 |
+
HETATM 33 H12 UNL 1 -0.390 0.735 0.633 1.00 0.00 H
|
| 34 |
+
HETATM 34 H13 UNL 1 -1.709 2.366 -1.119 1.00 0.00 H
|
| 35 |
+
HETATM 35 H14 UNL 1 0.559 3.711 -2.495 1.00 0.00 H
|
| 36 |
+
HETATM 36 H15 UNL 1 -1.034 4.392 -2.069 1.00 0.00 H
|
| 37 |
+
HETATM 37 H16 UNL 1 -0.687 1.864 -5.369 1.00 0.00 H
|
| 38 |
+
HETATM 38 H17 UNL 1 0.417 1.683 -4.035 1.00 0.00 H
|
| 39 |
+
HETATM 39 H18 UNL 1 1.627 -0.393 -0.796 1.00 0.00 H
|
| 40 |
+
HETATM 40 H19 UNL 1 2.282 -3.173 0.056 1.00 0.00 H
|
| 41 |
+
HETATM 41 H20 UNL 1 2.652 -2.555 1.697 1.00 0.00 H
|
| 42 |
+
HETATM 42 H21 UNL 1 4.071 -1.866 -0.510 1.00 0.00 H
|
| 43 |
+
HETATM 43 H22 UNL 1 5.966 -0.279 0.586 1.00 0.00 H
|
| 44 |
+
HETATM 44 H23 UNL 1 5.168 1.319 0.656 1.00 0.00 H
|
| 45 |
+
HETATM 45 H24 UNL 1 5.033 0.332 -0.812 1.00 0.00 H
|
| 46 |
+
CONECT 1 2 22 23 24
|
| 47 |
+
CONECT 2 3 25 26
|
| 48 |
+
CONECT 3 4 27 28
|
| 49 |
+
CONECT 4 5 29 30
|
| 50 |
+
CONECT 5 6 31 32
|
| 51 |
+
CONECT 6 7 14 33
|
| 52 |
+
CONECT 7 8 8 9
|
| 53 |
+
CONECT 9 10 34
|
| 54 |
+
CONECT 10 11 35 36
|
| 55 |
+
CONECT 11 12 12 13
|
| 56 |
+
CONECT 13 37 38
|
| 57 |
+
CONECT 14 15 39
|
| 58 |
+
CONECT 15 16 16 17
|
| 59 |
+
CONECT 17 18 40 41
|
| 60 |
+
CONECT 18 19 42
|
| 61 |
+
CONECT 19 20 20 21
|
| 62 |
+
CONECT 21 43 44 45
|
| 63 |
+
END
|
structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.sdf
ADDED
|
@@ -0,0 +1,95 @@
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|
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|
|
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|
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|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
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RDKit 3D
|
| 3 |
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|
| 4 |
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| 50 |
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|
| 51 |
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2 3 1 0
|
| 52 |
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3 4 1 0
|
| 53 |
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4 5 1 0
|
| 54 |
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5 6 1 0
|
| 55 |
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6 7 1 0
|
| 56 |
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7 8 2 0
|
| 57 |
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|
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9 10 1 0
|
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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3 28 1 0
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| 77 |
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4 29 1 0
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| 78 |
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| 79 |
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| 80 |
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5 32 1 0
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| 81 |
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| 82 |
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| 83 |
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10 35 1 0
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| 84 |
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| 85 |
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13 37 1 0
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| 86 |
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13 38 1 0
|
| 87 |
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14 39 1 0
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| 88 |
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17 40 1 0
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| 89 |
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17 41 1 0
|
| 90 |
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18 42 1 0
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| 91 |
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21 43 1 0
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| 92 |
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21 44 1 0
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| 93 |
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21 45 1 0
|
| 94 |
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M CHG 1 1 1
|
| 95 |
+
M END
|
structures_3d/ABLUAJVSWXIBRT-UHFFFAOYSA-O.xyz
ADDED
|
@@ -0,0 +1,47 @@
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|
|
|
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|
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|
|
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|
|
|
|
|
|
|
| 1 |
+
45
|
| 2 |
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|
| 3 |
+
N -2.032172 -2.312155 2.883585
|
| 4 |
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C -2.960434 -1.900716 1.808382
|
| 5 |
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C -2.806909 -0.400951 1.563194
|
| 6 |
+
C -2.866559 -0.012415 0.081062
|
| 7 |
+
C -1.643385 -0.431877 -0.754328
|
| 8 |
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C -0.328359 0.262543 -0.351721
|
| 9 |
+
C 0.091465 1.357595 -1.363720
|
| 10 |
+
O 1.138791 1.277022 -2.011449
|
| 11 |
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N -0.767205 2.424277 -1.481448
|
| 12 |
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C -0.513265 3.500059 -2.430614
|
| 13 |
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C -1.043389 3.136463 -3.816564
|
| 14 |
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O -1.932205 3.762135 -4.382553
|
| 15 |
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N -0.456529 2.050112 -4.401753
|
| 16 |
+
N 0.783274 -0.686868 -0.298513
|
| 17 |
+
C 0.985504 -1.590569 0.716843
|
| 18 |
+
O 0.097308 -1.920553 1.507808
|
| 19 |
+
C 2.361855 -2.277587 0.679078
|
| 20 |
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N 3.395693 -1.428267 0.106552
|
| 21 |
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C 3.849359 -0.350620 0.841832
|
| 22 |
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O 3.284182 0.042166 1.856442
|
| 23 |
+
C 5.085676 0.294441 0.279538
|
| 24 |
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H -1.056452 -2.188690 2.531693
|
| 25 |
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H -2.119532 -1.754528 3.739085
|
| 26 |
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H -2.123544 -3.304042 3.123488
|
| 27 |
+
H -3.971161 -2.145996 2.149929
|
| 28 |
+
H -2.717692 -2.517028 0.938260
|
| 29 |
+
H -3.630877 0.110451 2.079998
|
| 30 |
+
H -1.891224 -0.007894 2.016559
|
| 31 |
+
H -2.997379 1.074285 0.011869
|
| 32 |
+
H -3.764578 -0.458420 -0.366868
|
| 33 |
+
H -1.537535 -1.521232 -0.699560
|
| 34 |
+
H -1.867997 -0.215428 -1.807344
|
| 35 |
+
H -0.390264 0.734991 0.633480
|
| 36 |
+
H -1.708796 2.365506 -1.119489
|
| 37 |
+
H 0.559153 3.710969 -2.494712
|
| 38 |
+
H -1.033766 4.391903 -2.069273
|
| 39 |
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H -0.687293 1.863515 -5.369179
|
| 40 |
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H 0.417342 1.682554 -4.034659
|
| 41 |
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H 1.627415 -0.392875 -0.795806
|
| 42 |
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H 2.281641 -3.173429 0.056395
|
| 43 |
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H 2.651617 -2.555493 1.696798
|
| 44 |
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H 4.071348 -1.865733 -0.510395
|
| 45 |
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H 5.965674 -0.278852 0.586363
|
| 46 |
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H 5.168424 1.318833 0.656321
|
| 47 |
+
H 5.032779 0.332397 -0.812034
|
structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,58 @@
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|
| 1 |
+
HETATM 1 C1 UNL 1 -3.852 2.382 0.372 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 -4.027 0.962 -0.029 1.00 0.00 C
|
| 3 |
+
HETATM 3 N1 UNL 1 -3.165 0.008 0.629 1.00 0.00 N
|
| 4 |
+
HETATM 4 C3 UNL 1 -3.720 -1.301 0.205 1.00 0.00 C
|
| 5 |
+
HETATM 5 C4 UNL 1 -2.964 -2.455 0.773 1.00 0.00 C
|
| 6 |
+
HETATM 6 C5 UNL 1 -1.779 0.060 0.205 1.00 0.00 C
|
| 7 |
+
HETATM 7 C6 UNL 1 -1.019 1.286 0.575 1.00 0.00 C
|
| 8 |
+
HETATM 8 N2 UNL 1 0.355 1.131 0.111 1.00 0.00 N
|
| 9 |
+
HETATM 9 C7 UNL 1 1.224 0.109 0.568 1.00 0.00 C
|
| 10 |
+
HETATM 10 O1 UNL 1 0.840 -0.750 1.439 1.00 0.00 O
|
| 11 |
+
HETATM 11 C8 UNL 1 2.598 -0.056 0.108 1.00 0.00 C
|
| 12 |
+
HETATM 12 C9 UNL 1 3.371 -1.067 0.640 1.00 0.00 C
|
| 13 |
+
HETATM 13 C10 UNL 1 4.693 -1.277 0.245 1.00 0.00 C
|
| 14 |
+
HETATM 14 C11 UNL 1 5.274 -0.456 -0.713 1.00 0.00 C
|
| 15 |
+
HETATM 15 C12 UNL 1 4.502 0.571 -1.260 1.00 0.00 C
|
| 16 |
+
HETATM 16 C13 UNL 1 3.193 0.745 -0.839 1.00 0.00 C
|
| 17 |
+
HETATM 17 N3 UNL 1 6.622 -0.680 -1.107 1.00 0.00 N
|
| 18 |
+
HETATM 18 CL1 UNL 1 0.683 0.000 0.000 1.00 0.00 CL
|
| 19 |
+
HETATM 19 H1 UNL 1 -3.515 3.017 -0.466 1.00 0.00 H
|
| 20 |
+
HETATM 20 H2 UNL 1 -3.270 2.507 1.313 1.00 0.00 H
|
| 21 |
+
HETATM 21 H3 UNL 1 -4.871 2.840 0.637 1.00 0.00 H
|
| 22 |
+
HETATM 22 H4 UNL 1 -3.919 0.876 -1.149 1.00 0.00 H
|
| 23 |
+
HETATM 23 H5 UNL 1 -5.109 0.677 0.131 1.00 0.00 H
|
| 24 |
+
HETATM 24 H6 UNL 1 -4.774 -1.376 0.534 1.00 0.00 H
|
| 25 |
+
HETATM 25 H7 UNL 1 -3.709 -1.389 -0.904 1.00 0.00 H
|
| 26 |
+
HETATM 26 H8 UNL 1 -2.644 -2.329 1.828 1.00 0.00 H
|
| 27 |
+
HETATM 27 H9 UNL 1 -3.670 -3.333 0.791 1.00 0.00 H
|
| 28 |
+
HETATM 28 H10 UNL 1 -2.133 -2.791 0.105 1.00 0.00 H
|
| 29 |
+
HETATM 29 H11 UNL 1 -1.225 -0.842 0.492 1.00 0.00 H
|
| 30 |
+
HETATM 30 H12 UNL 1 -1.806 0.028 -0.919 1.00 0.00 H
|
| 31 |
+
HETATM 31 H13 UNL 1 -1.003 1.521 1.642 1.00 0.00 H
|
| 32 |
+
HETATM 32 H14 UNL 1 -1.382 2.190 0.005 1.00 0.00 H
|
| 33 |
+
HETATM 33 H15 UNL 1 0.777 1.790 -0.611 1.00 0.00 H
|
| 34 |
+
HETATM 34 H16 UNL 1 2.994 -1.761 1.401 1.00 0.00 H
|
| 35 |
+
HETATM 35 H17 UNL 1 5.291 -2.083 0.678 1.00 0.00 H
|
| 36 |
+
HETATM 36 H18 UNL 1 4.926 1.228 -2.007 1.00 0.00 H
|
| 37 |
+
HETATM 37 H19 UNL 1 2.642 1.553 -1.296 1.00 0.00 H
|
| 38 |
+
HETATM 38 H20 UNL 1 6.936 -0.638 -2.102 1.00 0.00 H
|
| 39 |
+
HETATM 39 H21 UNL 1 7.317 -0.896 -0.363 1.00 0.00 H
|
| 40 |
+
HETATM 40 H22 UNL 1 -0.683 0.000 0.000 1.00 0.00 H
|
| 41 |
+
CONECT 1 2 19 20 21
|
| 42 |
+
CONECT 2 3 22 23
|
| 43 |
+
CONECT 3 4 6
|
| 44 |
+
CONECT 4 5 24 25
|
| 45 |
+
CONECT 5 26 27 28
|
| 46 |
+
CONECT 6 7 29 30
|
| 47 |
+
CONECT 7 8 31 32
|
| 48 |
+
CONECT 8 9 33
|
| 49 |
+
CONECT 9 10 10 11
|
| 50 |
+
CONECT 11 12 16 16
|
| 51 |
+
CONECT 12 13 13 34
|
| 52 |
+
CONECT 13 14 35
|
| 53 |
+
CONECT 14 15 15 17
|
| 54 |
+
CONECT 15 16 36
|
| 55 |
+
CONECT 16 37
|
| 56 |
+
CONECT 17 38 39
|
| 57 |
+
CONECT 18 40
|
| 58 |
+
END
|
structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,84 @@
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|
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|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
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|
|
|
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|
|
|
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|
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|
| 1 |
+
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| 2 |
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RDKit 3D
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| 3 |
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| 45 |
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1 2 1 0
|
| 46 |
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2 3 1 0
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| 47 |
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3 4 1 0
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| 48 |
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4 5 1 0
|
| 49 |
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3 6 1 0
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| 50 |
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6 7 1 0
|
| 51 |
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7 8 1 0
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8 9 1 0
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9 10 2 0
|
| 54 |
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| 55 |
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11 12 1 0
|
| 56 |
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12 13 2 0
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13 14 1 0
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| 58 |
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14 15 2 0
|
| 59 |
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15 16 1 0
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| 60 |
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14 17 1 0
|
| 61 |
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16 11 2 0
|
| 62 |
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1 19 1 0
|
| 63 |
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1 20 1 0
|
| 64 |
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1 21 1 0
|
| 65 |
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2 22 1 0
|
| 66 |
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2 23 1 0
|
| 67 |
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4 24 1 0
|
| 68 |
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4 25 1 0
|
| 69 |
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5 26 1 0
|
| 70 |
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5 27 1 0
|
| 71 |
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5 28 1 0
|
| 72 |
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6 29 1 0
|
| 73 |
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6 30 1 0
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| 74 |
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7 31 1 0
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17 38 1 0
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17 39 1 0
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| 83 |
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18 40 1 0
|
| 84 |
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M END
|
structures_3d/ABTXGJFUQRCPNH-UHFFFAOYSA-N.xyz
ADDED
|
@@ -0,0 +1,42 @@
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
| 1 |
+
40
|
| 2 |
+
|
| 3 |
+
C -3.852088 2.381519 0.371746
|
| 4 |
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C -4.026959 0.961847 -0.029360
|
| 5 |
+
N -3.165202 0.008241 0.628800
|
| 6 |
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C -3.719788 -1.300910 0.205239
|
| 7 |
+
C -2.964136 -2.454692 0.773279
|
| 8 |
+
C -1.779255 0.059880 0.204622
|
| 9 |
+
C -1.019115 1.286156 0.575210
|
| 10 |
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N 0.354604 1.131188 0.111064
|
| 11 |
+
C 1.224328 0.108917 0.568384
|
| 12 |
+
O 0.840481 -0.750280 1.438634
|
| 13 |
+
C 2.597575 -0.055886 0.107644
|
| 14 |
+
C 3.370519 -1.066923 0.640058
|
| 15 |
+
C 4.693002 -1.277068 0.244560
|
| 16 |
+
C 5.273941 -0.456399 -0.713350
|
| 17 |
+
C 4.502195 0.571409 -1.259881
|
| 18 |
+
C 3.193284 0.745046 -0.839267
|
| 19 |
+
N 6.621827 -0.680329 -1.107452
|
| 20 |
+
Cl 0.682834 0.000000 0.000000
|
| 21 |
+
H -3.515019 3.017113 -0.465900
|
| 22 |
+
H -3.269627 2.506848 1.312566
|
| 23 |
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H -4.871010 2.839892 0.637282
|
| 24 |
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H -3.919397 0.876301 -1.148806
|
| 25 |
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H -5.108605 0.676773 0.130848
|
| 26 |
+
H -4.773570 -1.376495 0.534468
|
| 27 |
+
H -3.709190 -1.388709 -0.904057
|
| 28 |
+
H -2.643587 -2.329313 1.827979
|
| 29 |
+
H -3.669938 -3.333150 0.790891
|
| 30 |
+
H -2.132901 -2.791432 0.105150
|
| 31 |
+
H -1.224876 -0.842453 0.491791
|
| 32 |
+
H -1.805797 0.027907 -0.918849
|
| 33 |
+
H -1.002668 1.520774 1.641564
|
| 34 |
+
H -1.382123 2.190286 0.005471
|
| 35 |
+
H 0.777467 1.790328 -0.610601
|
| 36 |
+
H 2.993871 -1.760803 1.400581
|
| 37 |
+
H 5.290687 -2.083458 0.678294
|
| 38 |
+
H 4.925624 1.228155 -2.007464
|
| 39 |
+
H 2.642487 1.553416 -1.296277
|
| 40 |
+
H 6.935748 -0.637680 -2.101866
|
| 41 |
+
H 7.317209 -0.896015 -0.363328
|
| 42 |
+
H -0.682834 0.000000 0.000000
|
structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.pdb
ADDED
|
@@ -0,0 +1,182 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 O1 UNL 1 -1.760 -4.796 -0.506 1.00 0.00 O
|
| 2 |
+
HETATM 2 C1 UNL 1 -1.308 -4.461 -1.602 1.00 0.00 C
|
| 3 |
+
HETATM 3 N1 UNL 1 -1.328 -5.348 -2.694 1.00 0.00 N
|
| 4 |
+
HETATM 4 C2 UNL 1 -1.041 -4.917 -4.058 1.00 0.00 C
|
| 5 |
+
HETATM 5 C3 UNL 1 -2.147 -6.536 -2.561 1.00 0.00 C
|
| 6 |
+
HETATM 6 C4 UNL 1 -0.649 -3.083 -1.861 1.00 0.00 C
|
| 7 |
+
HETATM 7 O2 UNL 1 -0.667 -2.020 -0.935 1.00 0.00 O
|
| 8 |
+
HETATM 8 C5 UNL 1 -0.457 -2.252 0.389 1.00 0.00 C
|
| 9 |
+
HETATM 9 C6 UNL 1 -1.516 -1.880 1.263 1.00 0.00 C
|
| 10 |
+
HETATM 10 C7 UNL 1 -2.940 -1.582 0.788 1.00 0.00 C
|
| 11 |
+
HETATM 11 C8 UNL 1 -3.140 -0.715 -0.440 1.00 0.00 C
|
| 12 |
+
HETATM 12 C9 UNL 1 -3.639 -1.288 -1.619 1.00 0.00 C
|
| 13 |
+
HETATM 13 C10 UNL 1 -3.708 -0.532 -2.794 1.00 0.00 C
|
| 14 |
+
HETATM 14 S1 UNL 1 -4.465 -1.292 -4.261 1.00 0.00 S
|
| 15 |
+
HETATM 15 O3 UNL 1 -3.761 -2.567 -4.376 1.00 0.00 O
|
| 16 |
+
HETATM 16 O4 UNL 1 -5.872 -1.398 -3.873 1.00 0.00 O1-
|
| 17 |
+
HETATM 17 O5 UNL 1 -4.208 -0.339 -5.340 1.00 0.00 O
|
| 18 |
+
HETATM 18 C11 UNL 1 -2.825 0.655 -0.445 1.00 0.00 C
|
| 19 |
+
HETATM 19 O6 UNL 1 -2.620 1.233 0.786 1.00 0.00 O
|
| 20 |
+
HETATM 20 C12 UNL 1 -3.623 2.196 1.107 1.00 0.00 C
|
| 21 |
+
HETATM 21 C13 UNL 1 -4.641 1.737 2.175 1.00 0.00 C
|
| 22 |
+
HETATM 22 N2 UNL 1 -5.001 2.642 3.187 1.00 0.00 N
|
| 23 |
+
HETATM 23 C14 UNL 1 -4.275 3.875 3.440 1.00 0.00 C
|
| 24 |
+
HETATM 24 C15 UNL 1 -5.784 2.118 4.294 1.00 0.00 C
|
| 25 |
+
HETATM 25 O7 UNL 1 -5.176 0.625 2.115 1.00 0.00 O
|
| 26 |
+
HETATM 26 C16 UNL 1 -1.281 -1.889 2.655 1.00 0.00 C
|
| 27 |
+
HETATM 27 C17 UNL 1 -0.042 -2.286 3.155 1.00 0.00 C
|
| 28 |
+
HETATM 28 S2 UNL 1 0.337 -2.150 4.925 1.00 0.00 S
|
| 29 |
+
HETATM 29 O8 UNL 1 1.758 -1.792 4.935 1.00 0.00 O
|
| 30 |
+
HETATM 30 O9 UNL 1 0.039 -3.488 5.429 1.00 0.00 O1-
|
| 31 |
+
HETATM 31 O10 UNL 1 -0.549 -1.088 5.400 1.00 0.00 O
|
| 32 |
+
HETATM 32 C18 UNL 1 0.971 -2.703 2.290 1.00 0.00 C
|
| 33 |
+
HETATM 33 C19 UNL 1 0.802 -2.654 0.894 1.00 0.00 C
|
| 34 |
+
HETATM 34 C20 UNL 1 1.995 -3.049 0.046 1.00 0.00 C
|
| 35 |
+
HETATM 35 C21 UNL 1 2.575 -2.049 -0.935 1.00 0.00 C
|
| 36 |
+
HETATM 36 C22 UNL 1 2.695 -0.663 -0.711 1.00 0.00 C
|
| 37 |
+
HETATM 37 O11 UNL 1 2.528 -0.119 0.535 1.00 0.00 O
|
| 38 |
+
HETATM 38 C23 UNL 1 3.463 -0.562 1.507 1.00 0.00 C
|
| 39 |
+
HETATM 39 C24 UNL 1 4.532 0.456 1.939 1.00 0.00 C
|
| 40 |
+
HETATM 40 N3 UNL 1 5.463 0.012 2.892 1.00 0.00 N
|
| 41 |
+
HETATM 41 C25 UNL 1 5.489 -1.339 3.434 1.00 0.00 C
|
| 42 |
+
HETATM 42 C26 UNL 1 6.598 0.858 3.204 1.00 0.00 C
|
| 43 |
+
HETATM 43 O12 UNL 1 4.581 1.601 1.484 1.00 0.00 O
|
| 44 |
+
HETATM 44 C27 UNL 1 3.006 0.228 -1.767 1.00 0.00 C
|
| 45 |
+
HETATM 45 C28 UNL 1 2.946 1.738 -1.597 1.00 0.00 C
|
| 46 |
+
HETATM 46 C29 UNL 1 1.714 2.488 -2.099 1.00 0.00 C
|
| 47 |
+
HETATM 47 C30 UNL 1 1.921 3.499 -3.063 1.00 0.00 C
|
| 48 |
+
HETATM 48 C31 UNL 1 0.854 4.265 -3.550 1.00 0.00 C
|
| 49 |
+
HETATM 49 S3 UNL 1 1.201 5.669 -4.650 1.00 0.00 S
|
| 50 |
+
HETATM 50 O13 UNL 1 -0.119 6.129 -5.083 1.00 0.00 O
|
| 51 |
+
HETATM 51 O14 UNL 1 1.907 6.596 -3.765 1.00 0.00 O1-
|
| 52 |
+
HETATM 52 O15 UNL 1 2.021 5.084 -5.707 1.00 0.00 O
|
| 53 |
+
HETATM 53 C32 UNL 1 -0.457 3.988 -3.155 1.00 0.00 C
|
| 54 |
+
HETATM 54 C33 UNL 1 -0.715 2.987 -2.201 1.00 0.00 C
|
| 55 |
+
HETATM 55 C34 UNL 1 -2.157 2.794 -1.732 1.00 0.00 C
|
| 56 |
+
HETATM 56 C35 UNL 1 -2.729 1.386 -1.654 1.00 0.00 C
|
| 57 |
+
HETATM 57 C36 UNL 1 -3.197 0.770 -2.831 1.00 0.00 C
|
| 58 |
+
HETATM 58 C37 UNL 1 0.392 2.316 -1.618 1.00 0.00 C
|
| 59 |
+
HETATM 59 O16 UNL 1 0.093 1.442 -0.618 1.00 0.00 O
|
| 60 |
+
HETATM 60 C38 UNL 1 0.474 1.811 0.692 1.00 0.00 C
|
| 61 |
+
HETATM 61 C39 UNL 1 -0.150 2.970 1.514 1.00 0.00 C
|
| 62 |
+
HETATM 62 N4 UNL 1 -0.049 2.877 2.918 1.00 0.00 N
|
| 63 |
+
HETATM 63 C40 UNL 1 0.649 1.790 3.602 1.00 0.00 C
|
| 64 |
+
HETATM 64 C41 UNL 1 -0.312 4.060 3.706 1.00 0.00 C
|
| 65 |
+
HETATM 65 O17 UNL 1 -0.657 3.965 0.993 1.00 0.00 O
|
| 66 |
+
HETATM 66 C42 UNL 1 3.457 -0.314 -2.988 1.00 0.00 C
|
| 67 |
+
HETATM 67 C43 UNL 1 3.563 -1.699 -3.135 1.00 0.00 C
|
| 68 |
+
HETATM 68 S4 UNL 1 4.401 -2.458 -4.559 1.00 0.00 S
|
| 69 |
+
HETATM 69 O18 UNL 1 5.412 -3.301 -3.912 1.00 0.00 O
|
| 70 |
+
HETATM 70 O19 UNL 1 3.325 -3.196 -5.221 1.00 0.00 O1-
|
| 71 |
+
HETATM 71 O20 UNL 1 4.954 -1.332 -5.301 1.00 0.00 O
|
| 72 |
+
HETATM 72 C44 UNL 1 3.089 -2.558 -2.139 1.00 0.00 C
|
| 73 |
+
HETATM 73 H1 UNL 1 -1.937 -4.454 -4.474 1.00 0.00 H
|
| 74 |
+
HETATM 74 H2 UNL 1 -0.212 -4.211 -4.090 1.00 0.00 H
|
| 75 |
+
HETATM 75 H3 UNL 1 -0.766 -5.788 -4.660 1.00 0.00 H
|
| 76 |
+
HETATM 76 H4 UNL 1 -2.162 -6.899 -1.529 1.00 0.00 H
|
| 77 |
+
HETATM 77 H5 UNL 1 -1.743 -7.330 -3.195 1.00 0.00 H
|
| 78 |
+
HETATM 78 H6 UNL 1 -3.168 -6.300 -2.870 1.00 0.00 H
|
| 79 |
+
HETATM 79 H7 UNL 1 0.380 -3.272 -2.165 1.00 0.00 H
|
| 80 |
+
HETATM 80 H8 UNL 1 -1.152 -2.674 -2.745 1.00 0.00 H
|
| 81 |
+
HETATM 81 H9 UNL 1 -3.419 -2.556 0.626 1.00 0.00 H
|
| 82 |
+
HETATM 82 H10 UNL 1 -3.503 -1.131 1.612 1.00 0.00 H
|
| 83 |
+
HETATM 83 H11 UNL 1 -3.959 -2.325 -1.643 1.00 0.00 H
|
| 84 |
+
HETATM 84 H12 UNL 1 -4.217 2.526 0.244 1.00 0.00 H
|
| 85 |
+
HETATM 85 H13 UNL 1 -3.073 3.066 1.462 1.00 0.00 H
|
| 86 |
+
HETATM 86 H14 UNL 1 -4.151 4.445 2.514 1.00 0.00 H
|
| 87 |
+
HETATM 87 H15 UNL 1 -4.838 4.501 4.141 1.00 0.00 H
|
| 88 |
+
HETATM 88 H16 UNL 1 -3.300 3.629 3.869 1.00 0.00 H
|
| 89 |
+
HETATM 89 H17 UNL 1 -6.427 2.906 4.692 1.00 0.00 H
|
| 90 |
+
HETATM 90 H18 UNL 1 -5.095 1.774 5.075 1.00 0.00 H
|
| 91 |
+
HETATM 91 H19 UNL 1 -6.416 1.279 3.989 1.00 0.00 H
|
| 92 |
+
HETATM 92 H20 UNL 1 -2.057 -1.579 3.351 1.00 0.00 H
|
| 93 |
+
HETATM 93 H21 UNL 1 1.916 -3.021 2.723 1.00 0.00 H
|
| 94 |
+
HETATM 94 H22 UNL 1 2.823 -3.378 0.691 1.00 0.00 H
|
| 95 |
+
HETATM 95 H23 UNL 1 1.699 -3.958 -0.492 1.00 0.00 H
|
| 96 |
+
HETATM 96 H24 UNL 1 2.877 -0.770 2.406 1.00 0.00 H
|
| 97 |
+
HETATM 97 H25 UNL 1 3.985 -1.473 1.198 1.00 0.00 H
|
| 98 |
+
HETATM 98 H26 UNL 1 5.834 -1.306 4.472 1.00 0.00 H
|
| 99 |
+
HETATM 99 H27 UNL 1 6.187 -1.935 2.839 1.00 0.00 H
|
| 100 |
+
HETATM 100 H28 UNL 1 4.505 -1.813 3.414 1.00 0.00 H
|
| 101 |
+
HETATM 101 H29 UNL 1 6.749 0.873 4.286 1.00 0.00 H
|
| 102 |
+
HETATM 102 H30 UNL 1 7.486 0.443 2.717 1.00 0.00 H
|
| 103 |
+
HETATM 103 H31 UNL 1 6.454 1.886 2.863 1.00 0.00 H
|
| 104 |
+
HETATM 104 H32 UNL 1 3.835 2.132 -2.112 1.00 0.00 H
|
| 105 |
+
HETATM 105 H33 UNL 1 3.134 2.024 -0.561 1.00 0.00 H
|
| 106 |
+
HETATM 106 H34 UNL 1 2.919 3.728 -3.431 1.00 0.00 H
|
| 107 |
+
HETATM 107 H35 UNL 1 -1.271 4.577 -3.568 1.00 0.00 H
|
| 108 |
+
HETATM 108 H36 UNL 1 -2.254 3.311 -0.777 1.00 0.00 H
|
| 109 |
+
HETATM 109 H37 UNL 1 -2.823 3.359 -2.401 1.00 0.00 H
|
| 110 |
+
HETATM 110 H38 UNL 1 -3.176 1.301 -3.779 1.00 0.00 H
|
| 111 |
+
HETATM 111 H39 UNL 1 0.295 0.896 1.257 1.00 0.00 H
|
| 112 |
+
HETATM 112 H40 UNL 1 1.545 2.017 0.742 1.00 0.00 H
|
| 113 |
+
HETATM 113 H41 UNL 1 0.449 1.834 4.674 1.00 0.00 H
|
| 114 |
+
HETATM 114 H42 UNL 1 0.305 0.816 3.240 1.00 0.00 H
|
| 115 |
+
HETATM 115 H43 UNL 1 1.727 1.892 3.426 1.00 0.00 H
|
| 116 |
+
HETATM 116 H44 UNL 1 -0.920 4.790 3.167 1.00 0.00 H
|
| 117 |
+
HETATM 117 H45 UNL 1 -0.842 3.773 4.619 1.00 0.00 H
|
| 118 |
+
HETATM 118 H46 UNL 1 0.643 4.526 3.972 1.00 0.00 H
|
| 119 |
+
HETATM 119 H47 UNL 1 3.769 0.334 -3.804 1.00 0.00 H
|
| 120 |
+
HETATM 120 H48 UNL 1 3.126 -3.629 -2.324 1.00 0.00 H
|
| 121 |
+
CONECT 1 2 2
|
| 122 |
+
CONECT 2 3 6
|
| 123 |
+
CONECT 3 4 5
|
| 124 |
+
CONECT 4 73 74 75
|
| 125 |
+
CONECT 5 76 77 78
|
| 126 |
+
CONECT 6 7 79 80
|
| 127 |
+
CONECT 7 8
|
| 128 |
+
CONECT 8 9 33 33
|
| 129 |
+
CONECT 9 10 26 26
|
| 130 |
+
CONECT 10 11 81 82
|
| 131 |
+
CONECT 11 12 18 18
|
| 132 |
+
CONECT 12 13 13 83
|
| 133 |
+
CONECT 13 14 57
|
| 134 |
+
CONECT 14 15 15 16 17
|
| 135 |
+
CONECT 14 17
|
| 136 |
+
CONECT 18 19 56
|
| 137 |
+
CONECT 19 20
|
| 138 |
+
CONECT 20 21 84 85
|
| 139 |
+
CONECT 21 22 25 25
|
| 140 |
+
CONECT 22 23 24
|
| 141 |
+
CONECT 23 86 87 88
|
| 142 |
+
CONECT 24 89 90 91
|
| 143 |
+
CONECT 26 27 92
|
| 144 |
+
CONECT 27 28 32 32
|
| 145 |
+
CONECT 28 29 29 30 31
|
| 146 |
+
CONECT 28 31
|
| 147 |
+
CONECT 32 33 93
|
| 148 |
+
CONECT 33 34
|
| 149 |
+
CONECT 34 35 94 95
|
| 150 |
+
CONECT 35 36 36 72
|
| 151 |
+
CONECT 36 37 44
|
| 152 |
+
CONECT 37 38
|
| 153 |
+
CONECT 38 39 96 97
|
| 154 |
+
CONECT 39 40 43 43
|
| 155 |
+
CONECT 40 41 42
|
| 156 |
+
CONECT 41 98 99 100
|
| 157 |
+
CONECT 42 101 102 103
|
| 158 |
+
CONECT 44 45 66 66
|
| 159 |
+
CONECT 45 46 104 105
|
| 160 |
+
CONECT 46 47 58 58
|
| 161 |
+
CONECT 47 48 48 106
|
| 162 |
+
CONECT 48 49 53
|
| 163 |
+
CONECT 49 50 50 51 52
|
| 164 |
+
CONECT 49 52
|
| 165 |
+
CONECT 53 54 54 107
|
| 166 |
+
CONECT 54 55 58
|
| 167 |
+
CONECT 55 56 108 109
|
| 168 |
+
CONECT 56 57 57
|
| 169 |
+
CONECT 57 110
|
| 170 |
+
CONECT 58 59
|
| 171 |
+
CONECT 59 60
|
| 172 |
+
CONECT 60 61 111 112
|
| 173 |
+
CONECT 61 62 65 65
|
| 174 |
+
CONECT 62 63 64
|
| 175 |
+
CONECT 63 113 114 115
|
| 176 |
+
CONECT 64 116 117 118
|
| 177 |
+
CONECT 66 67 119
|
| 178 |
+
CONECT 67 68 72 72
|
| 179 |
+
CONECT 68 69 69 70 71
|
| 180 |
+
CONECT 68 71
|
| 181 |
+
CONECT 72 120
|
| 182 |
+
END
|
structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.sdf
ADDED
|
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41100 1 0
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42101 1 0
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42102 1 0
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42103 1 0
|
| 232 |
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45104 1 0
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| 233 |
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45105 1 0
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47106 1 0
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53107 1 0
|
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55108 1 0
|
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55109 1 0
|
| 238 |
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57110 1 0
|
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60111 1 0
|
| 240 |
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60112 1 0
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63113 1 0
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63115 1 0
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| 248 |
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| 249 |
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M CHG 4 16 -1 30 -1 51 -1 70 -1
|
| 250 |
+
M END
|
structures_3d/ABXYLTURIBTGHV-UHFFFAOYSA-J.xyz
ADDED
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@@ -0,0 +1,122 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
120
|
| 2 |
+
|
| 3 |
+
O -1.760366 -4.796234 -0.506300
|
| 4 |
+
C -1.307842 -4.461239 -1.602375
|
| 5 |
+
N -1.328178 -5.348427 -2.693908
|
| 6 |
+
C -1.040623 -4.916522 -4.057918
|
| 7 |
+
C -2.146706 -6.535722 -2.561057
|
| 8 |
+
C -0.649398 -3.082988 -1.861185
|
| 9 |
+
O -0.667038 -2.019982 -0.934699
|
| 10 |
+
C -0.456602 -2.252446 0.389387
|
| 11 |
+
C -1.515721 -1.879833 1.262694
|
| 12 |
+
C -2.940447 -1.582307 0.788024
|
| 13 |
+
C -3.139959 -0.715286 -0.439622
|
| 14 |
+
C -3.639419 -1.287693 -1.619384
|
| 15 |
+
C -3.707904 -0.532265 -2.793533
|
| 16 |
+
S -4.464730 -1.291605 -4.260662
|
| 17 |
+
O -3.760811 -2.566690 -4.375548
|
| 18 |
+
O -5.871928 -1.398469 -3.872770
|
| 19 |
+
O -4.207995 -0.338506 -5.339958
|
| 20 |
+
C -2.824875 0.655421 -0.444542
|
| 21 |
+
O -2.620323 1.233425 0.785649
|
| 22 |
+
C -3.623094 2.195607 1.107412
|
| 23 |
+
C -4.641104 1.736669 2.174808
|
| 24 |
+
N -5.001161 2.641837 3.186798
|
| 25 |
+
C -4.274555 3.875081 3.439846
|
| 26 |
+
C -5.784003 2.117817 4.293900
|
| 27 |
+
O -5.176304 0.624904 2.114895
|
| 28 |
+
C -1.281429 -1.889180 2.654981
|
| 29 |
+
C -0.041709 -2.286322 3.154606
|
| 30 |
+
S 0.337167 -2.149784 4.925032
|
| 31 |
+
O 1.758275 -1.792169 4.935073
|
| 32 |
+
O 0.039496 -3.488363 5.429158
|
| 33 |
+
O -0.548822 -1.087976 5.399857
|
| 34 |
+
C 0.970956 -2.703200 2.290352
|
| 35 |
+
C 0.801727 -2.654253 0.894155
|
| 36 |
+
C 1.994899 -3.049040 0.045627
|
| 37 |
+
C 2.575010 -2.048584 -0.934704
|
| 38 |
+
C 2.694778 -0.663219 -0.710852
|
| 39 |
+
O 2.527625 -0.118522 0.534956
|
| 40 |
+
C 3.462814 -0.561927 1.506970
|
| 41 |
+
C 4.532406 0.456049 1.939112
|
| 42 |
+
N 5.463255 0.011939 2.892381
|
| 43 |
+
C 5.488838 -1.338810 3.433550
|
| 44 |
+
C 6.597927 0.858445 3.204005
|
| 45 |
+
O 4.581153 1.600862 1.484477
|
| 46 |
+
C 3.005587 0.227617 -1.766921
|
| 47 |
+
C 2.946322 1.738063 -1.597372
|
| 48 |
+
C 1.714345 2.488150 -2.099442
|
| 49 |
+
C 1.921036 3.498703 -3.062503
|
| 50 |
+
C 0.853808 4.265101 -3.549522
|
| 51 |
+
S 1.200975 5.668663 -4.650437
|
| 52 |
+
O -0.118948 6.128960 -5.083455
|
| 53 |
+
O 1.907270 6.595585 -3.765220
|
| 54 |
+
O 2.021440 5.083512 -5.707242
|
| 55 |
+
C -0.456546 3.988186 -3.154708
|
| 56 |
+
C -0.714809 2.986686 -2.201008
|
| 57 |
+
C -2.156708 2.794375 -1.732393
|
| 58 |
+
C -2.728918 1.385688 -1.653610
|
| 59 |
+
C -3.197322 0.770038 -2.831041
|
| 60 |
+
C 0.391733 2.315548 -1.617979
|
| 61 |
+
O 0.092550 1.442014 -0.617783
|
| 62 |
+
C 0.474333 1.811067 0.692328
|
| 63 |
+
C -0.150041 2.970252 1.514495
|
| 64 |
+
N -0.048540 2.876883 2.917723
|
| 65 |
+
C 0.648789 1.789686 3.601862
|
| 66 |
+
C -0.311952 4.060006 3.706236
|
| 67 |
+
O -0.657104 3.965385 0.993352
|
| 68 |
+
C 3.456782 -0.313675 -2.987948
|
| 69 |
+
C 3.562950 -1.699461 -3.134504
|
| 70 |
+
S 4.400605 -2.458457 -4.558790
|
| 71 |
+
O 5.411856 -3.301002 -3.912343
|
| 72 |
+
O 3.325245 -3.195928 -5.221324
|
| 73 |
+
O 4.954021 -1.332161 -5.301414
|
| 74 |
+
C 3.089434 -2.558007 -2.138537
|
| 75 |
+
H -1.936952 -4.453724 -4.473656
|
| 76 |
+
H -0.211889 -4.210569 -4.090155
|
| 77 |
+
H -0.766253 -5.787722 -4.659671
|
| 78 |
+
H -2.161764 -6.898952 -1.528728
|
| 79 |
+
H -1.743453 -7.329859 -3.194657
|
| 80 |
+
H -3.168221 -6.299660 -2.869948
|
| 81 |
+
H 0.380010 -3.271801 -2.165287
|
| 82 |
+
H -1.152474 -2.673802 -2.744778
|
| 83 |
+
H -3.419409 -2.555666 0.626193
|
| 84 |
+
H -3.502720 -1.131285 1.612125
|
| 85 |
+
H -3.959369 -2.325390 -1.642736
|
| 86 |
+
H -4.217068 2.525719 0.244179
|
| 87 |
+
H -3.073460 3.065885 1.461998
|
| 88 |
+
H -4.150726 4.444690 2.514066
|
| 89 |
+
H -4.837549 4.501351 4.141272
|
| 90 |
+
H -3.300403 3.629063 3.868952
|
| 91 |
+
H -6.426697 2.905966 4.691666
|
| 92 |
+
H -5.095266 1.774304 5.074536
|
| 93 |
+
H -6.416261 1.278935 3.988999
|
| 94 |
+
H -2.057340 -1.578590 3.350719
|
| 95 |
+
H 1.915709 -3.020934 2.723341
|
| 96 |
+
H 2.823406 -3.377594 0.690965
|
| 97 |
+
H 1.698607 -3.957761 -0.491607
|
| 98 |
+
H 2.877017 -0.770304 2.405744
|
| 99 |
+
H 3.984687 -1.472854 1.197544
|
| 100 |
+
H 5.833945 -1.305567 4.471956
|
| 101 |
+
H 6.186552 -1.935080 2.838677
|
| 102 |
+
H 4.505479 -1.812624 3.414277
|
| 103 |
+
H 6.748631 0.872699 4.285908
|
| 104 |
+
H 7.486461 0.442831 2.716889
|
| 105 |
+
H 6.453626 1.886343 2.862836
|
| 106 |
+
H 3.835371 2.132133 -2.112400
|
| 107 |
+
H 3.134396 2.024000 -0.560752
|
| 108 |
+
H 2.918906 3.727886 -3.430645
|
| 109 |
+
H -1.270694 4.576625 -3.568104
|
| 110 |
+
H -2.253892 3.310786 -0.777213
|
| 111 |
+
H -2.823471 3.358942 -2.400768
|
| 112 |
+
H -3.176023 1.300564 -3.779399
|
| 113 |
+
H 0.295361 0.896022 1.256963
|
| 114 |
+
H 1.544748 2.017261 0.741848
|
| 115 |
+
H 0.449268 1.833791 4.674061
|
| 116 |
+
H 0.304556 0.816306 3.240427
|
| 117 |
+
H 1.727320 1.891504 3.425781
|
| 118 |
+
H -0.920353 4.789866 3.166816
|
| 119 |
+
H -0.842329 3.772859 4.618547
|
| 120 |
+
H 0.642712 4.526363 3.972080
|
| 121 |
+
H 3.769499 0.334216 -3.804412
|
| 122 |
+
H 3.126295 -3.629143 -2.323638
|
structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,78 @@
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 5.662 1.912 -0.400 1.00 0.00 C
|
| 2 |
+
HETATM 2 N1 UNL 1 5.203 0.539 -0.567 1.00 0.00 N
|
| 3 |
+
HETATM 3 C2 UNL 1 5.967 -0.285 -1.503 1.00 0.00 C
|
| 4 |
+
HETATM 4 C3 UNL 1 3.873 0.212 -0.287 1.00 0.00 C
|
| 5 |
+
HETATM 5 C4 UNL 1 3.030 1.076 0.427 1.00 0.00 C
|
| 6 |
+
HETATM 6 C5 UNL 1 1.707 0.732 0.731 1.00 0.00 C
|
| 7 |
+
HETATM 7 C6 UNL 1 1.171 -0.513 0.385 1.00 0.00 C
|
| 8 |
+
HETATM 8 C7 UNL 1 1.981 -1.376 -0.345 1.00 0.00 C
|
| 9 |
+
HETATM 9 C8 UNL 1 3.301 -1.014 -0.674 1.00 0.00 C
|
| 10 |
+
HETATM 10 C9 UNL 1 -0.201 -0.871 0.833 1.00 0.00 C
|
| 11 |
+
HETATM 11 C10 UNL 1 -0.908 0.120 1.427 1.00 0.00 C
|
| 12 |
+
HETATM 12 C11 UNL 1 -2.235 -0.041 2.018 1.00 0.00 C
|
| 13 |
+
HETATM 13 C12 UNL 1 -3.154 0.910 1.789 1.00 0.00 C
|
| 14 |
+
HETATM 14 C13 UNL 1 -2.725 1.999 0.852 1.00 0.00 C
|
| 15 |
+
HETATM 15 N2 UNL 1 -3.476 2.472 -0.099 1.00 0.00 N1+
|
| 16 |
+
HETATM 16 C14 UNL 1 -2.924 3.398 -1.130 1.00 0.00 C
|
| 17 |
+
HETATM 17 C15 UNL 1 -4.865 2.001 -0.389 1.00 0.00 C
|
| 18 |
+
HETATM 18 C16 UNL 1 -1.304 2.459 1.072 1.00 0.00 C
|
| 19 |
+
HETATM 19 C17 UNL 1 -0.416 1.487 1.338 1.00 0.00 C
|
| 20 |
+
HETATM 20 O1 UNL 1 0.947 1.701 1.354 1.00 0.00 O
|
| 21 |
+
HETATM 21 C18 UNL 1 -0.889 -2.160 0.565 1.00 0.00 C
|
| 22 |
+
HETATM 22 C19 UNL 1 -0.522 -3.300 1.298 1.00 0.00 C
|
| 23 |
+
HETATM 23 C20 UNL 1 -1.203 -4.506 1.114 1.00 0.00 C
|
| 24 |
+
HETATM 24 C21 UNL 1 -2.261 -4.583 0.208 1.00 0.00 C
|
| 25 |
+
HETATM 25 C22 UNL 1 -2.631 -3.460 -0.537 1.00 0.00 C
|
| 26 |
+
HETATM 26 C23 UNL 1 -1.947 -2.244 -0.379 1.00 0.00 C
|
| 27 |
+
HETATM 27 C24 UNL 1 -2.375 -1.055 -1.198 1.00 0.00 C
|
| 28 |
+
HETATM 28 O2 UNL 1 -3.485 -0.486 -0.884 1.00 0.00 O
|
| 29 |
+
HETATM 29 O3 UNL 1 -1.592 -0.660 -2.125 1.00 0.00 O1-
|
| 30 |
+
HETATM 30 H1 UNL 1 6.729 2.008 -0.635 1.00 0.00 H
|
| 31 |
+
HETATM 31 H2 UNL 1 5.112 2.593 -1.058 1.00 0.00 H
|
| 32 |
+
HETATM 32 H3 UNL 1 5.554 2.242 0.637 1.00 0.00 H
|
| 33 |
+
HETATM 33 H4 UNL 1 6.999 0.072 -1.597 1.00 0.00 H
|
| 34 |
+
HETATM 34 H5 UNL 1 5.517 -0.267 -2.504 1.00 0.00 H
|
| 35 |
+
HETATM 35 H6 UNL 1 6.039 -1.321 -1.151 1.00 0.00 H
|
| 36 |
+
HETATM 36 H7 UNL 1 3.375 2.048 0.759 1.00 0.00 H
|
| 37 |
+
HETATM 37 H8 UNL 1 1.604 -2.338 -0.685 1.00 0.00 H
|
| 38 |
+
HETATM 38 H9 UNL 1 3.864 -1.733 -1.257 1.00 0.00 H
|
| 39 |
+
HETATM 39 H10 UNL 1 -2.467 -0.939 2.581 1.00 0.00 H
|
| 40 |
+
HETATM 40 H11 UNL 1 -4.170 0.805 2.133 1.00 0.00 H
|
| 41 |
+
HETATM 41 H12 UNL 1 -3.637 3.492 -1.955 1.00 0.00 H
|
| 42 |
+
HETATM 42 H13 UNL 1 -1.978 3.001 -1.509 1.00 0.00 H
|
| 43 |
+
HETATM 43 H14 UNL 1 -2.793 4.379 -0.665 1.00 0.00 H
|
| 44 |
+
HETATM 44 H15 UNL 1 -5.202 1.256 0.335 1.00 0.00 H
|
| 45 |
+
HETATM 45 H16 UNL 1 -4.885 1.573 -1.394 1.00 0.00 H
|
| 46 |
+
HETATM 46 H17 UNL 1 -5.525 2.870 -0.325 1.00 0.00 H
|
| 47 |
+
HETATM 47 H18 UNL 1 -0.999 3.477 0.876 1.00 0.00 H
|
| 48 |
+
HETATM 48 H19 UNL 1 0.293 -3.253 2.016 1.00 0.00 H
|
| 49 |
+
HETATM 49 H20 UNL 1 -0.908 -5.387 1.676 1.00 0.00 H
|
| 50 |
+
HETATM 50 H21 UNL 1 -2.796 -5.521 0.072 1.00 0.00 H
|
| 51 |
+
HETATM 51 H22 UNL 1 -3.456 -3.517 -1.245 1.00 0.00 H
|
| 52 |
+
CONECT 1 2 30 31 32
|
| 53 |
+
CONECT 2 3 4
|
| 54 |
+
CONECT 3 33 34 35
|
| 55 |
+
CONECT 4 5 5 9
|
| 56 |
+
CONECT 5 6 36
|
| 57 |
+
CONECT 6 7 7 20
|
| 58 |
+
CONECT 7 8 10
|
| 59 |
+
CONECT 8 9 9 37
|
| 60 |
+
CONECT 9 38
|
| 61 |
+
CONECT 10 11 11 21
|
| 62 |
+
CONECT 11 12 19
|
| 63 |
+
CONECT 12 13 13 39
|
| 64 |
+
CONECT 13 14 40
|
| 65 |
+
CONECT 14 15 15 18
|
| 66 |
+
CONECT 15 16 17
|
| 67 |
+
CONECT 16 41 42 43
|
| 68 |
+
CONECT 17 44 45 46
|
| 69 |
+
CONECT 18 19 19 47
|
| 70 |
+
CONECT 19 20
|
| 71 |
+
CONECT 21 22 22 26
|
| 72 |
+
CONECT 22 23 48
|
| 73 |
+
CONECT 23 24 24 49
|
| 74 |
+
CONECT 24 25 50
|
| 75 |
+
CONECT 25 26 26 51
|
| 76 |
+
CONECT 26 27
|
| 77 |
+
CONECT 27 28 28 29
|
| 78 |
+
END
|
structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,111 @@
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|
|
|
| 1 |
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RDKit 3D
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1 2 1 0
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2 3 1 0
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4 5 2 0
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5 6 1 0
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6 7 2 0
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7 8 1 0
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| 63 |
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8 9 2 0
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10 11 2 0
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| 66 |
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11 12 1 0
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12 13 2 0
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18 19 2 0
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19 20 1 0
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10 21 1 0
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21 22 2 0
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22 23 1 0
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25 26 2 0
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26 27 1 0
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| 82 |
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27 28 2 0
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| 83 |
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27 29 1 0
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| 84 |
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9 4 1 0
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20 6 1 0
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| 86 |
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19 11 1 0
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26 21 1 0
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1 30 1 0
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| 89 |
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1 31 1 0
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| 90 |
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1 32 1 0
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| 91 |
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3 33 1 0
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| 92 |
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3 34 1 0
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| 93 |
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3 35 1 0
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| 94 |
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5 36 1 0
|
| 95 |
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8 37 1 0
|
| 96 |
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9 38 1 0
|
| 97 |
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12 39 1 0
|
| 98 |
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13 40 1 0
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| 99 |
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16 41 1 0
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| 100 |
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16 42 1 0
|
| 101 |
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16 43 1 0
|
| 102 |
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17 44 1 0
|
| 103 |
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17 45 1 0
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| 104 |
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17 46 1 0
|
| 105 |
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18 47 1 0
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| 106 |
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22 48 1 0
|
| 107 |
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23 49 1 0
|
| 108 |
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24 50 1 0
|
| 109 |
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25 51 1 0
|
| 110 |
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M CHG 2 15 1 29 -1
|
| 111 |
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M END
|
structures_3d/ABZLKHKQJHEPAX-UHFFFAOYSA-N.xyz
ADDED
|
@@ -0,0 +1,53 @@
|
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|
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|
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|
|
|
| 1 |
+
51
|
| 2 |
+
|
| 3 |
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C 5.661581 1.911704 -0.400140
|
| 4 |
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N 5.203063 0.539236 -0.566765
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C 3.872901 0.212374 -0.287225
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C 1.707061 0.731780 0.731430
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C -0.200505 -0.870793 0.833159
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| 13 |
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C -0.908214 0.119566 1.427382
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| 14 |
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C -2.235046 -0.041178 2.018304
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| 15 |
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C -3.153573 0.909905 1.789395
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C -2.725414 1.999357 0.851672
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N -3.475801 2.471572 -0.099376
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C -2.924201 3.398087 -1.129661
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| 19 |
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C -4.864550 2.001149 -0.388700
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C -1.304108 2.458796 1.071669
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| 21 |
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O 0.947215 1.700519 1.353643
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| 24 |
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C -0.521785 -3.299664 1.298100
|
| 25 |
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C -1.202753 -4.506029 1.114171
|
| 26 |
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C -2.261190 -4.582559 0.207663
|
| 27 |
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C -2.630897 -3.459577 -0.536838
|
| 28 |
+
C -1.946804 -2.243572 -0.379045
|
| 29 |
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C -2.375474 -1.055084 -1.197588
|
| 30 |
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O -3.484941 -0.485780 -0.884322
|
| 31 |
+
O -1.592207 -0.660451 -2.124944
|
| 32 |
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H 6.729182 2.007563 -0.634802
|
| 33 |
+
H 5.111896 2.592501 -1.058281
|
| 34 |
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H 5.553531 2.241851 0.636834
|
| 35 |
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H 6.999038 0.071857 -1.596784
|
| 36 |
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H 5.516574 -0.267173 -2.503865
|
| 37 |
+
H 6.038840 -1.321363 -1.151217
|
| 38 |
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H 3.374620 2.048075 0.759138
|
| 39 |
+
H 1.603649 -2.337710 -0.684803
|
| 40 |
+
H 3.864014 -1.733484 -1.257203
|
| 41 |
+
H -2.467009 -0.938744 2.580883
|
| 42 |
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H -4.170415 0.804704 2.133026
|
| 43 |
+
H -3.636799 3.491730 -1.955022
|
| 44 |
+
H -1.978265 3.000662 -1.508659
|
| 45 |
+
H -2.792608 4.379165 -0.665183
|
| 46 |
+
H -5.201518 1.256002 0.334812
|
| 47 |
+
H -4.884885 1.572764 -1.393875
|
| 48 |
+
H -5.525023 2.870283 -0.324566
|
| 49 |
+
H -0.999020 3.476785 0.876196
|
| 50 |
+
H 0.293264 -3.253373 2.015721
|
| 51 |
+
H -0.907677 -5.386992 1.675815
|
| 52 |
+
H -2.795740 -5.520563 0.071818
|
| 53 |
+
H -3.456035 -3.516890 -1.245430
|
structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.pdb
ADDED
|
@@ -0,0 +1,61 @@
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 1.097 -0.089 1.388 1.00 0.00 C
|
| 2 |
+
HETATM 2 N1 UNL 1 1.875 0.265 0.220 1.00 0.00 N
|
| 3 |
+
HETATM 3 C2 UNL 1 3.236 -0.120 0.167 1.00 0.00 C
|
| 4 |
+
HETATM 4 C3 UNL 1 3.976 -0.768 1.153 1.00 0.00 C
|
| 5 |
+
HETATM 5 C4 UNL 1 5.326 -1.067 0.924 1.00 0.00 C
|
| 6 |
+
HETATM 6 C5 UNL 1 5.941 -0.727 -0.286 1.00 0.00 C
|
| 7 |
+
HETATM 7 C6 UNL 1 5.214 -0.085 -1.286 1.00 0.00 C
|
| 8 |
+
HETATM 8 C7 UNL 1 3.877 0.206 -1.048 1.00 0.00 C
|
| 9 |
+
HETATM 9 S1 UNL 1 2.766 0.994 -2.200 1.00 0.00 S
|
| 10 |
+
HETATM 10 C8 UNL 1 1.445 0.800 -0.997 1.00 0.00 C
|
| 11 |
+
HETATM 11 C9 UNL 1 0.225 1.172 -1.432 1.00 0.00 C
|
| 12 |
+
HETATM 12 C10 UNL 1 -1.056 1.108 -0.719 1.00 0.00 C
|
| 13 |
+
HETATM 13 C11 UNL 1 -1.523 2.290 -0.156 1.00 0.00 C
|
| 14 |
+
HETATM 14 C12 UNL 1 -2.739 2.295 0.500 1.00 0.00 C
|
| 15 |
+
HETATM 15 N2 UNL 1 -3.490 1.176 0.608 1.00 0.00 N1+
|
| 16 |
+
HETATM 16 C13 UNL 1 -3.076 -0.014 0.069 1.00 0.00 C
|
| 17 |
+
HETATM 17 C14 UNL 1 -3.846 -1.192 0.172 1.00 0.00 C
|
| 18 |
+
HETATM 18 C15 UNL 1 -3.412 -2.396 -0.386 1.00 0.00 C
|
| 19 |
+
HETATM 19 C16 UNL 1 -2.201 -2.449 -1.059 1.00 0.00 C
|
| 20 |
+
HETATM 20 C17 UNL 1 -1.421 -1.300 -1.176 1.00 0.00 C
|
| 21 |
+
HETATM 21 C18 UNL 1 -1.830 -0.067 -0.618 1.00 0.00 C
|
| 22 |
+
HETATM 22 C19 UNL 1 -4.781 1.282 1.323 1.00 0.00 C
|
| 23 |
+
HETATM 23 H1 UNL 1 1.658 0.059 2.317 1.00 0.00 H
|
| 24 |
+
HETATM 24 H2 UNL 1 0.774 -1.134 1.335 1.00 0.00 H
|
| 25 |
+
HETATM 25 H3 UNL 1 0.212 0.541 1.498 1.00 0.00 H
|
| 26 |
+
HETATM 26 H4 UNL 1 3.540 -1.055 2.103 1.00 0.00 H
|
| 27 |
+
HETATM 27 H5 UNL 1 5.904 -1.572 1.695 1.00 0.00 H
|
| 28 |
+
HETATM 28 H6 UNL 1 6.990 -0.967 -0.447 1.00 0.00 H
|
| 29 |
+
HETATM 29 H7 UNL 1 5.684 0.176 -2.229 1.00 0.00 H
|
| 30 |
+
HETATM 30 H8 UNL 1 0.123 1.569 -2.443 1.00 0.00 H
|
| 31 |
+
HETATM 31 H9 UNL 1 -0.943 3.209 -0.228 1.00 0.00 H
|
| 32 |
+
HETATM 32 H10 UNL 1 -3.121 3.210 0.946 1.00 0.00 H
|
| 33 |
+
HETATM 33 H11 UNL 1 -4.804 -1.214 0.684 1.00 0.00 H
|
| 34 |
+
HETATM 34 H12 UNL 1 -4.020 -3.296 -0.298 1.00 0.00 H
|
| 35 |
+
HETATM 35 H13 UNL 1 -1.858 -3.385 -1.499 1.00 0.00 H
|
| 36 |
+
HETATM 36 H14 UNL 1 -0.475 -1.386 -1.714 1.00 0.00 H
|
| 37 |
+
HETATM 37 H15 UNL 1 -5.580 1.018 0.624 1.00 0.00 H
|
| 38 |
+
HETATM 38 H16 UNL 1 -4.750 0.609 2.183 1.00 0.00 H
|
| 39 |
+
HETATM 39 H17 UNL 1 -4.937 2.305 1.675 1.00 0.00 H
|
| 40 |
+
CONECT 1 2 23 24 25
|
| 41 |
+
CONECT 2 3 10
|
| 42 |
+
CONECT 3 4 4 8
|
| 43 |
+
CONECT 4 5 26
|
| 44 |
+
CONECT 5 6 6 27
|
| 45 |
+
CONECT 6 7 28
|
| 46 |
+
CONECT 7 8 8 29
|
| 47 |
+
CONECT 8 9
|
| 48 |
+
CONECT 9 10
|
| 49 |
+
CONECT 10 11 11
|
| 50 |
+
CONECT 11 12 30
|
| 51 |
+
CONECT 12 13 13 21
|
| 52 |
+
CONECT 13 14 31
|
| 53 |
+
CONECT 14 15 15 32
|
| 54 |
+
CONECT 15 16 22
|
| 55 |
+
CONECT 16 17 17 21
|
| 56 |
+
CONECT 17 18 33
|
| 57 |
+
CONECT 18 19 19 34
|
| 58 |
+
CONECT 19 20 35
|
| 59 |
+
CONECT 20 21 21 36
|
| 60 |
+
CONECT 22 37 38 39
|
| 61 |
+
END
|
structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.sdf
ADDED
|
@@ -0,0 +1,87 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
39 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.0972 -0.0893 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
1.8751 0.2652 0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.2358 -0.1202 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.9756 -0.7677 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
5.3255 -1.0674 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
5.9411 -0.7269 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
5.2138 -0.0854 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.8774 0.2064 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
2.7663 0.9936 -2.1995 S 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
1.4449 0.8003 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
0.2250 1.1719 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-1.0560 1.1081 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-1.5233 2.2897 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-2.7387 2.2949 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.4901 1.1760 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-3.0760 -0.0143 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-3.8461 -1.1923 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-3.4117 -2.3962 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.2011 -2.4487 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.4206 -1.2998 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8301 -0.0672 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-4.7812 1.2822 1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
1.6579 0.0594 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
0.7743 -1.1343 1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.2124 0.5408 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
3.5405 -1.0551 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
5.9042 -1.5716 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
6.9898 -0.9669 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
5.6840 0.1756 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
0.1229 1.5691 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-0.9428 3.2086 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-3.1213 3.2099 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-4.8039 -1.2144 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-4.0199 -3.2956 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-1.8583 -3.3849 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.4752 -1.3857 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-5.5798 1.0183 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
-4.7503 0.6088 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
-4.9372 2.3051 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
1 2 1 0
|
| 45 |
+
2 3 1 0
|
| 46 |
+
3 4 2 0
|
| 47 |
+
4 5 1 0
|
| 48 |
+
5 6 2 0
|
| 49 |
+
6 7 1 0
|
| 50 |
+
7 8 2 0
|
| 51 |
+
8 9 1 0
|
| 52 |
+
9 10 1 0
|
| 53 |
+
10 11 2 3
|
| 54 |
+
11 12 1 0
|
| 55 |
+
12 13 2 0
|
| 56 |
+
13 14 1 0
|
| 57 |
+
14 15 2 0
|
| 58 |
+
15 16 1 0
|
| 59 |
+
16 17 2 0
|
| 60 |
+
17 18 1 0
|
| 61 |
+
18 19 2 0
|
| 62 |
+
19 20 1 0
|
| 63 |
+
20 21 2 0
|
| 64 |
+
15 22 1 0
|
| 65 |
+
10 2 1 0
|
| 66 |
+
8 3 1 0
|
| 67 |
+
21 12 1 0
|
| 68 |
+
21 16 1 0
|
| 69 |
+
1 23 1 0
|
| 70 |
+
1 24 1 0
|
| 71 |
+
1 25 1 0
|
| 72 |
+
4 26 1 0
|
| 73 |
+
5 27 1 0
|
| 74 |
+
6 28 1 0
|
| 75 |
+
7 29 1 0
|
| 76 |
+
11 30 1 0
|
| 77 |
+
13 31 1 0
|
| 78 |
+
14 32 1 0
|
| 79 |
+
17 33 1 0
|
| 80 |
+
18 34 1 0
|
| 81 |
+
19 35 1 0
|
| 82 |
+
20 36 1 0
|
| 83 |
+
22 37 1 0
|
| 84 |
+
22 38 1 0
|
| 85 |
+
22 39 1 0
|
| 86 |
+
M CHG 1 15 1
|
| 87 |
+
M END
|
structures_3d/ACOJCCLIDPZYJC-UHFFFAOYSA-M.xyz
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
39
|
| 2 |
+
|
| 3 |
+
C 1.097160 -0.089340 1.387944
|
| 4 |
+
N 1.875052 0.265213 0.220478
|
| 5 |
+
C 3.235814 -0.120248 0.166628
|
| 6 |
+
C 3.975591 -0.767742 1.152559
|
| 7 |
+
C 5.325502 -1.067428 0.923918
|
| 8 |
+
C 5.941113 -0.726873 -0.285988
|
| 9 |
+
C 5.213830 -0.085397 -1.285893
|
| 10 |
+
C 3.877431 0.206355 -1.047737
|
| 11 |
+
S 2.766295 0.993558 -2.199541
|
| 12 |
+
C 1.444899 0.800330 -0.996779
|
| 13 |
+
C 0.224979 1.171909 -1.432042
|
| 14 |
+
C -1.056041 1.108065 -0.719149
|
| 15 |
+
C -1.523311 2.289661 -0.156368
|
| 16 |
+
C -2.738658 2.294879 0.499947
|
| 17 |
+
N -3.490126 1.175983 0.607957
|
| 18 |
+
C -3.076029 -0.014280 0.069275
|
| 19 |
+
C -3.846079 -1.192319 0.172096
|
| 20 |
+
C -3.411711 -2.396161 -0.385839
|
| 21 |
+
C -2.201056 -2.448705 -1.059358
|
| 22 |
+
C -1.420599 -1.299793 -1.176116
|
| 23 |
+
C -1.830130 -0.067160 -0.618117
|
| 24 |
+
C -4.781153 1.282165 1.322595
|
| 25 |
+
H 1.657902 0.059410 2.317219
|
| 26 |
+
H 0.774346 -1.134348 1.335148
|
| 27 |
+
H 0.212358 0.540834 1.498010
|
| 28 |
+
H 3.540452 -1.055082 2.102818
|
| 29 |
+
H 5.904225 -1.571582 1.695494
|
| 30 |
+
H 6.989844 -0.966899 -0.446856
|
| 31 |
+
H 5.683985 0.175573 -2.228709
|
| 32 |
+
H 0.122897 1.569125 -2.443164
|
| 33 |
+
H -0.942828 3.208579 -0.228027
|
| 34 |
+
H -3.121313 3.209913 0.945894
|
| 35 |
+
H -4.803905 -1.214411 0.684070
|
| 36 |
+
H -4.019893 -3.295594 -0.297888
|
| 37 |
+
H -1.858338 -3.384866 -1.498783
|
| 38 |
+
H -0.475163 -1.385662 -1.713565
|
| 39 |
+
H -5.579845 1.018349 0.624469
|
| 40 |
+
H -4.750279 0.608847 2.183161
|
| 41 |
+
H -4.937216 2.305139 1.674504
|
structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,124 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 O1 UNL 1 -5.703 1.250 2.158 1.00 0.00 O
|
| 2 |
+
HETATM 2 C1 UNL 1 -5.135 0.251 1.722 1.00 0.00 C
|
| 3 |
+
HETATM 3 N1 UNL 1 -5.821 -0.892 1.336 1.00 0.00 N
|
| 4 |
+
HETATM 4 C2 UNL 1 -7.241 -0.997 1.662 1.00 0.00 C
|
| 5 |
+
HETATM 5 C3 UNL 1 -8.184 -0.497 0.558 1.00 0.00 C
|
| 6 |
+
HETATM 6 C4 UNL 1 -8.153 1.024 0.413 1.00 0.00 C
|
| 7 |
+
HETATM 7 N2 UNL 1 -9.211 1.576 -0.570 1.00 0.00 N1+
|
| 8 |
+
HETATM 8 C5 UNL 1 -9.028 3.097 -0.630 1.00 0.00 C
|
| 9 |
+
HETATM 9 C6 UNL 1 -10.630 1.291 -0.092 1.00 0.00 C
|
| 10 |
+
HETATM 10 C7 UNL 1 -9.021 1.015 -1.973 1.00 0.00 C
|
| 11 |
+
HETATM 11 C8 UNL 1 -5.262 -1.893 0.550 1.00 0.00 C
|
| 12 |
+
HETATM 12 O2 UNL 1 -5.931 -2.762 -0.001 1.00 0.00 O
|
| 13 |
+
HETATM 13 C9 UNL 1 -3.793 -1.855 0.358 1.00 0.00 C
|
| 14 |
+
HETATM 14 C10 UNL 1 -3.033 -0.797 0.859 1.00 0.00 C
|
| 15 |
+
HETATM 15 C11 UNL 1 -3.666 0.253 1.526 1.00 0.00 C
|
| 16 |
+
HETATM 16 C12 UNL 1 -2.925 1.318 2.021 1.00 0.00 C
|
| 17 |
+
HETATM 17 C13 UNL 1 -1.542 1.332 1.856 1.00 0.00 C
|
| 18 |
+
HETATM 18 C14 UNL 1 -0.839 0.295 1.193 1.00 0.00 C
|
| 19 |
+
HETATM 19 C15 UNL 1 -1.609 -0.785 0.682 1.00 0.00 C
|
| 20 |
+
HETATM 20 C16 UNL 1 -0.970 -1.854 -0.002 1.00 0.00 C
|
| 21 |
+
HETATM 21 C17 UNL 1 -1.798 -2.894 -0.493 1.00 0.00 C
|
| 22 |
+
HETATM 22 C18 UNL 1 -3.180 -2.900 -0.320 1.00 0.00 C
|
| 23 |
+
HETATM 23 C19 UNL 1 0.454 -1.849 -0.168 1.00 0.00 C
|
| 24 |
+
HETATM 24 C20 UNL 1 1.226 -0.775 0.353 1.00 0.00 C
|
| 25 |
+
HETATM 25 C21 UNL 1 0.586 0.299 1.028 1.00 0.00 C
|
| 26 |
+
HETATM 26 C22 UNL 1 1.414 1.340 1.515 1.00 0.00 C
|
| 27 |
+
HETATM 27 C23 UNL 1 2.798 1.336 1.361 1.00 0.00 C
|
| 28 |
+
HETATM 28 C24 UNL 1 3.414 0.277 0.708 1.00 0.00 C
|
| 29 |
+
HETATM 29 C25 UNL 1 2.653 -0.778 0.199 1.00 0.00 C
|
| 30 |
+
HETATM 30 C26 UNL 1 3.285 -1.832 -0.464 1.00 0.00 C
|
| 31 |
+
HETATM 31 C27 UNL 1 2.539 -2.881 -0.984 1.00 0.00 C
|
| 32 |
+
HETATM 32 C28 UNL 1 1.154 -2.884 -0.835 1.00 0.00 C
|
| 33 |
+
HETATM 33 C29 UNL 1 4.757 -1.858 -0.622 1.00 0.00 C
|
| 34 |
+
HETATM 34 O3 UNL 1 5.294 -2.737 -1.291 1.00 0.00 O
|
| 35 |
+
HETATM 35 N3 UNL 1 5.473 -0.840 -0.004 1.00 0.00 N
|
| 36 |
+
HETATM 36 C30 UNL 1 4.889 0.286 0.567 1.00 0.00 C
|
| 37 |
+
HETATM 37 O4 UNL 1 5.543 1.264 0.926 1.00 0.00 O
|
| 38 |
+
HETATM 38 C31 UNL 1 6.929 -0.866 -0.111 1.00 0.00 C
|
| 39 |
+
HETATM 39 C32 UNL 1 7.415 -0.131 -1.358 1.00 0.00 C
|
| 40 |
+
HETATM 40 C33 UNL 1 8.921 -0.194 -1.616 1.00 0.00 C
|
| 41 |
+
HETATM 41 N4 UNL 1 9.827 0.634 -0.680 1.00 0.00 N1+
|
| 42 |
+
HETATM 42 C34 UNL 1 10.221 -0.143 0.573 1.00 0.00 C
|
| 43 |
+
HETATM 43 C35 UNL 1 9.208 1.971 -0.279 1.00 0.00 C
|
| 44 |
+
HETATM 44 C36 UNL 1 11.129 0.935 -1.446 1.00 0.00 C
|
| 45 |
+
HETATM 45 H1 UNL 1 -7.464 -2.054 1.855 1.00 0.00 H
|
| 46 |
+
HETATM 46 H2 UNL 1 -7.442 -0.460 2.597 1.00 0.00 H
|
| 47 |
+
HETATM 47 H3 UNL 1 -7.924 -0.976 -0.392 1.00 0.00 H
|
| 48 |
+
HETATM 48 H4 UNL 1 -9.193 -0.828 0.824 1.00 0.00 H
|
| 49 |
+
HETATM 49 H5 UNL 1 -7.182 1.353 0.027 1.00 0.00 H
|
| 50 |
+
HETATM 50 H6 UNL 1 -8.340 1.512 1.377 1.00 0.00 H
|
| 51 |
+
HETATM 51 H7 UNL 1 -9.173 3.503 0.376 1.00 0.00 H
|
| 52 |
+
HETATM 52 H8 UNL 1 -9.771 3.509 -1.319 1.00 0.00 H
|
| 53 |
+
HETATM 53 H9 UNL 1 -8.017 3.309 -0.990 1.00 0.00 H
|
| 54 |
+
HETATM 54 H10 UNL 1 -10.822 0.218 -0.165 1.00 0.00 H
|
| 55 |
+
HETATM 55 H11 UNL 1 -11.327 1.831 -0.740 1.00 0.00 H
|
| 56 |
+
HETATM 56 H12 UNL 1 -10.723 1.635 0.942 1.00 0.00 H
|
| 57 |
+
HETATM 57 H13 UNL 1 -9.250 -0.053 -1.962 1.00 0.00 H
|
| 58 |
+
HETATM 58 H14 UNL 1 -7.984 1.187 -2.276 1.00 0.00 H
|
| 59 |
+
HETATM 59 H15 UNL 1 -9.708 1.533 -2.648 1.00 0.00 H
|
| 60 |
+
HETATM 60 H16 UNL 1 -3.409 2.139 2.548 1.00 0.00 H
|
| 61 |
+
HETATM 61 H17 UNL 1 -1.024 2.191 2.275 1.00 0.00 H
|
| 62 |
+
HETATM 62 H18 UNL 1 -1.385 -3.747 -1.026 1.00 0.00 H
|
| 63 |
+
HETATM 63 H19 UNL 1 -3.765 -3.732 -0.711 1.00 0.00 H
|
| 64 |
+
HETATM 64 H20 UNL 1 1.000 2.196 2.042 1.00 0.00 H
|
| 65 |
+
HETATM 65 H21 UNL 1 3.384 2.162 1.760 1.00 0.00 H
|
| 66 |
+
HETATM 66 H22 UNL 1 3.023 -3.707 -1.503 1.00 0.00 H
|
| 67 |
+
HETATM 67 H23 UNL 1 0.635 -3.739 -1.262 1.00 0.00 H
|
| 68 |
+
HETATM 68 H24 UNL 1 7.277 -1.905 -0.127 1.00 0.00 H
|
| 69 |
+
HETATM 69 H25 UNL 1 7.331 -0.402 0.791 1.00 0.00 H
|
| 70 |
+
HETATM 70 H26 UNL 1 6.925 -0.589 -2.228 1.00 0.00 H
|
| 71 |
+
HETATM 71 H27 UNL 1 7.062 0.906 -1.357 1.00 0.00 H
|
| 72 |
+
HETATM 72 H28 UNL 1 9.290 -1.226 -1.599 1.00 0.00 H
|
| 73 |
+
HETATM 73 H29 UNL 1 9.091 0.200 -2.626 1.00 0.00 H
|
| 74 |
+
HETATM 74 H30 UNL 1 10.655 -1.100 0.268 1.00 0.00 H
|
| 75 |
+
HETATM 75 H31 UNL 1 10.956 0.446 1.130 1.00 0.00 H
|
| 76 |
+
HETATM 76 H32 UNL 1 9.340 -0.302 1.193 1.00 0.00 H
|
| 77 |
+
HETATM 77 H33 UNL 1 8.351 1.784 0.371 1.00 0.00 H
|
| 78 |
+
HETATM 78 H34 UNL 1 9.960 2.551 0.266 1.00 0.00 H
|
| 79 |
+
HETATM 79 H35 UNL 1 8.908 2.498 -1.189 1.00 0.00 H
|
| 80 |
+
HETATM 80 H36 UNL 1 10.882 1.545 -2.320 1.00 0.00 H
|
| 81 |
+
HETATM 81 H37 UNL 1 11.806 1.481 -0.782 1.00 0.00 H
|
| 82 |
+
HETATM 82 H38 UNL 1 11.573 -0.017 -1.750 1.00 0.00 H
|
| 83 |
+
CONECT 1 2 2
|
| 84 |
+
CONECT 2 3 15
|
| 85 |
+
CONECT 3 4 11
|
| 86 |
+
CONECT 4 5 45 46
|
| 87 |
+
CONECT 5 6 47 48
|
| 88 |
+
CONECT 6 7 49 50
|
| 89 |
+
CONECT 7 8 9 10
|
| 90 |
+
CONECT 8 51 52 53
|
| 91 |
+
CONECT 9 54 55 56
|
| 92 |
+
CONECT 10 57 58 59
|
| 93 |
+
CONECT 11 12 12 13
|
| 94 |
+
CONECT 13 14 14 22
|
| 95 |
+
CONECT 14 15 19
|
| 96 |
+
CONECT 15 16 16
|
| 97 |
+
CONECT 16 17 60
|
| 98 |
+
CONECT 17 18 18 61
|
| 99 |
+
CONECT 18 19 25
|
| 100 |
+
CONECT 19 20 20
|
| 101 |
+
CONECT 20 21 23
|
| 102 |
+
CONECT 21 22 22 62
|
| 103 |
+
CONECT 22 63
|
| 104 |
+
CONECT 23 24 32 32
|
| 105 |
+
CONECT 24 25 29 29
|
| 106 |
+
CONECT 25 26 26
|
| 107 |
+
CONECT 26 27 64
|
| 108 |
+
CONECT 27 28 28 65
|
| 109 |
+
CONECT 28 29 36
|
| 110 |
+
CONECT 29 30
|
| 111 |
+
CONECT 30 31 31 33
|
| 112 |
+
CONECT 31 32 66
|
| 113 |
+
CONECT 32 67
|
| 114 |
+
CONECT 33 34 34 35
|
| 115 |
+
CONECT 35 36 38
|
| 116 |
+
CONECT 36 37 37
|
| 117 |
+
CONECT 38 39 68 69
|
| 118 |
+
CONECT 39 40 70 71
|
| 119 |
+
CONECT 40 41 72 73
|
| 120 |
+
CONECT 41 42 43 44
|
| 121 |
+
CONECT 42 74 75 76
|
| 122 |
+
CONECT 43 77 78 79
|
| 123 |
+
CONECT 44 80 81 82
|
| 124 |
+
END
|
structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,176 @@
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
82 88 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-5.7028 1.2499 2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-5.1346 0.2513 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-5.8208 -0.8921 1.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-7.2410 -0.9967 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-8.1838 -0.4974 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-8.1532 1.0242 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-9.2105 1.5760 -0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-9.0279 3.0968 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-10.6300 1.2910 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-9.0205 1.0148 -1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-5.2616 -1.8935 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-5.9314 -2.7624 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-3.7932 -1.8555 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-3.0335 -0.7970 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-3.6661 0.2532 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.9252 1.3177 2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.5420 1.3316 1.8563 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.8394 0.2947 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-1.6093 -0.7850 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.9703 -1.8540 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.7982 -2.8943 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-3.1801 -2.9002 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.4543 -1.8492 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
1.2261 -0.7754 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
0.5859 0.2991 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.4140 1.3405 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.7983 1.3361 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.4143 0.2772 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.6534 -0.7776 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
3.2846 -1.8321 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
2.5387 -2.8810 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
1.1542 -2.8844 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
4.7575 -1.8579 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
5.2939 -2.7366 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
5.4732 -0.8399 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
4.8894 0.2858 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
5.5434 1.2635 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
6.9287 -0.8663 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
7.4148 -0.1309 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
8.9208 -0.1937 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
9.8269 0.6345 -0.6797 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
10.2208 -0.1434 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
9.2082 1.9715 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
11.1286 0.9348 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
-7.4643 -2.0535 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
-7.4424 -0.4598 2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
-7.9240 -0.9764 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-9.1927 -0.8284 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-7.1823 1.3533 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-8.3403 1.5123 1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-9.1728 3.5025 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-9.7711 3.5094 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-8.0168 3.3092 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-10.8215 0.2183 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
+
-11.3270 1.8311 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 60 |
+
-10.7232 1.6347 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 61 |
+
-9.2503 -0.0532 -1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 62 |
+
-7.9837 1.1866 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 63 |
+
-9.7084 1.5330 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 64 |
+
-3.4088 2.1390 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 65 |
+
-1.0236 2.1908 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 66 |
+
-1.3846 -3.7468 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 67 |
+
-3.7645 -3.7320 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 68 |
+
0.9996 2.1964 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 69 |
+
3.3837 2.1625 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 70 |
+
3.0229 -3.7069 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 71 |
+
0.6353 -3.7391 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 72 |
+
7.2767 -1.9053 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 73 |
+
7.3306 -0.4022 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 74 |
+
6.9253 -0.5893 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 75 |
+
7.0617 0.9058 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 76 |
+
9.2896 -1.2261 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 77 |
+
9.0911 0.2000 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 78 |
+
10.6551 -1.0996 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 79 |
+
10.9558 0.4462 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 80 |
+
9.3403 -0.3020 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 81 |
+
8.3507 1.7840 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 82 |
+
9.9599 2.5512 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 83 |
+
8.9076 2.4977 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 84 |
+
10.8824 1.5454 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 85 |
+
11.8060 1.4808 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 86 |
+
11.5733 -0.0173 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 87 |
+
1 2 2 0
|
| 88 |
+
2 3 1 0
|
| 89 |
+
3 4 1 0
|
| 90 |
+
4 5 1 0
|
| 91 |
+
5 6 1 0
|
| 92 |
+
6 7 1 0
|
| 93 |
+
7 8 1 0
|
| 94 |
+
7 9 1 0
|
| 95 |
+
7 10 1 0
|
| 96 |
+
3 11 1 0
|
| 97 |
+
11 12 2 0
|
| 98 |
+
11 13 1 0
|
| 99 |
+
13 14 2 0
|
| 100 |
+
14 15 1 0
|
| 101 |
+
15 16 2 0
|
| 102 |
+
16 17 1 0
|
| 103 |
+
17 18 2 0
|
| 104 |
+
18 19 1 0
|
| 105 |
+
19 20 2 0
|
| 106 |
+
20 21 1 0
|
| 107 |
+
21 22 2 0
|
| 108 |
+
20 23 1 0
|
| 109 |
+
23 24 1 0
|
| 110 |
+
24 25 1 0
|
| 111 |
+
25 26 2 0
|
| 112 |
+
26 27 1 0
|
| 113 |
+
27 28 2 0
|
| 114 |
+
28 29 1 0
|
| 115 |
+
29 30 1 0
|
| 116 |
+
30 31 2 0
|
| 117 |
+
31 32 1 0
|
| 118 |
+
30 33 1 0
|
| 119 |
+
33 34 2 0
|
| 120 |
+
33 35 1 0
|
| 121 |
+
35 36 1 0
|
| 122 |
+
36 37 2 0
|
| 123 |
+
35 38 1 0
|
| 124 |
+
38 39 1 0
|
| 125 |
+
39 40 1 0
|
| 126 |
+
40 41 1 0
|
| 127 |
+
41 42 1 0
|
| 128 |
+
41 43 1 0
|
| 129 |
+
41 44 1 0
|
| 130 |
+
15 2 1 0
|
| 131 |
+
25 18 1 0
|
| 132 |
+
36 28 1 0
|
| 133 |
+
22 13 1 0
|
| 134 |
+
32 23 2 0
|
| 135 |
+
19 14 1 0
|
| 136 |
+
29 24 2 0
|
| 137 |
+
4 45 1 0
|
| 138 |
+
4 46 1 0
|
| 139 |
+
5 47 1 0
|
| 140 |
+
5 48 1 0
|
| 141 |
+
6 49 1 0
|
| 142 |
+
6 50 1 0
|
| 143 |
+
8 51 1 0
|
| 144 |
+
8 52 1 0
|
| 145 |
+
8 53 1 0
|
| 146 |
+
9 54 1 0
|
| 147 |
+
9 55 1 0
|
| 148 |
+
9 56 1 0
|
| 149 |
+
10 57 1 0
|
| 150 |
+
10 58 1 0
|
| 151 |
+
10 59 1 0
|
| 152 |
+
16 60 1 0
|
| 153 |
+
17 61 1 0
|
| 154 |
+
21 62 1 0
|
| 155 |
+
22 63 1 0
|
| 156 |
+
26 64 1 0
|
| 157 |
+
27 65 1 0
|
| 158 |
+
31 66 1 0
|
| 159 |
+
32 67 1 0
|
| 160 |
+
38 68 1 0
|
| 161 |
+
38 69 1 0
|
| 162 |
+
39 70 1 0
|
| 163 |
+
39 71 1 0
|
| 164 |
+
40 72 1 0
|
| 165 |
+
40 73 1 0
|
| 166 |
+
42 74 1 0
|
| 167 |
+
42 75 1 0
|
| 168 |
+
42 76 1 0
|
| 169 |
+
43 77 1 0
|
| 170 |
+
43 78 1 0
|
| 171 |
+
43 79 1 0
|
| 172 |
+
44 80 1 0
|
| 173 |
+
44 81 1 0
|
| 174 |
+
44 82 1 0
|
| 175 |
+
M CHG 2 7 1 41 1
|
| 176 |
+
M END
|
structures_3d/ACOXDNIKAQKCRB-UHFFFAOYSA-N.xyz
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
82
|
| 2 |
+
|
| 3 |
+
O -5.702784 1.249928 2.158338
|
| 4 |
+
C -5.134558 0.251250 1.721743
|
| 5 |
+
N -5.820785 -0.892106 1.335874
|
| 6 |
+
C -7.241046 -0.996663 1.661960
|
| 7 |
+
C -8.183832 -0.497380 0.557523
|
| 8 |
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C -8.153245 1.024227 0.413303
|
| 9 |
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N -9.210505 1.576012 -0.569539
|
| 10 |
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C -9.027922 3.096825 -0.630258
|
| 11 |
+
C -10.629958 1.290972 -0.092006
|
| 12 |
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C -9.020524 1.014778 -1.972665
|
| 13 |
+
C -5.261596 -1.893486 0.549860
|
| 14 |
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O -5.931443 -2.762373 -0.000538
|
| 15 |
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C -3.793174 -1.855450 0.358227
|
| 16 |
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C -3.033477 -0.797041 0.858916
|
| 17 |
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C -3.666059 0.253155 1.526096
|
| 18 |
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C -2.925226 1.317708 2.021429
|
| 19 |
+
C -1.541951 1.331632 1.856312
|
| 20 |
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C -0.839418 0.294676 1.192532
|
| 21 |
+
C -1.609251 -0.784992 0.681842
|
| 22 |
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C -0.970268 -1.854024 -0.002232
|
| 23 |
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C -1.798174 -2.894298 -0.492588
|
| 24 |
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C -3.180061 -2.900156 -0.319863
|
| 25 |
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C 0.454326 -1.849187 -0.167521
|
| 26 |
+
C 1.226098 -0.775403 0.352973
|
| 27 |
+
C 0.585880 0.299121 1.027555
|
| 28 |
+
C 1.413962 1.340468 1.515345
|
| 29 |
+
C 2.798257 1.336109 1.360600
|
| 30 |
+
C 3.414270 0.277196 0.707579
|
| 31 |
+
C 2.653352 -0.777645 0.199198
|
| 32 |
+
C 3.284552 -1.832075 -0.464159
|
| 33 |
+
C 2.538739 -2.881027 -0.984297
|
| 34 |
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C 1.154199 -2.884427 -0.835136
|
| 35 |
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C 4.757471 -1.857881 -0.622098
|
| 36 |
+
O 5.293909 -2.736649 -1.291273
|
| 37 |
+
N 5.473177 -0.839851 -0.003794
|
| 38 |
+
C 4.889384 0.285811 0.567145
|
| 39 |
+
O 5.543441 1.263545 0.925578
|
| 40 |
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C 6.928719 -0.866343 -0.111152
|
| 41 |
+
C 7.414788 -0.130898 -1.357594
|
| 42 |
+
C 8.920821 -0.193733 -1.615560
|
| 43 |
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N 9.826944 0.634483 -0.679670
|
| 44 |
+
C 10.220824 -0.143414 0.573195
|
| 45 |
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C 9.208184 1.971495 -0.278942
|
| 46 |
+
C 11.128580 0.934811 -1.445867
|
| 47 |
+
H -7.464315 -2.053502 1.854787
|
| 48 |
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H -7.442355 -0.459844 2.596904
|
| 49 |
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H -7.923995 -0.976383 -0.392017
|
| 50 |
+
H -9.192671 -0.828375 0.823885
|
| 51 |
+
H -7.182301 1.353252 0.026708
|
| 52 |
+
H -8.340255 1.512313 1.377253
|
| 53 |
+
H -9.172802 3.502524 0.375641
|
| 54 |
+
H -9.771131 3.509385 -1.319285
|
| 55 |
+
H -8.016760 3.309170 -0.990398
|
| 56 |
+
H -10.821500 0.218268 -0.164632
|
| 57 |
+
H -11.327026 1.831081 -0.740002
|
| 58 |
+
H -10.723165 1.634747 0.941936
|
| 59 |
+
H -9.250272 -0.053198 -1.961905
|
| 60 |
+
H -7.983681 1.186599 -2.276379
|
| 61 |
+
H -9.708373 1.532970 -2.648231
|
| 62 |
+
H -3.408801 2.138989 2.547987
|
| 63 |
+
H -1.023591 2.190801 2.275260
|
| 64 |
+
H -1.384633 -3.746763 -1.026043
|
| 65 |
+
H -3.764547 -3.731988 -0.710855
|
| 66 |
+
H 0.999618 2.196411 2.041892
|
| 67 |
+
H 3.383705 2.162498 1.760345
|
| 68 |
+
H 3.022944 -3.706947 -1.503403
|
| 69 |
+
H 0.635315 -3.739123 -1.262136
|
| 70 |
+
H 7.276696 -1.905349 -0.127100
|
| 71 |
+
H 7.330555 -0.402224 0.791384
|
| 72 |
+
H 6.925259 -0.589300 -2.227803
|
| 73 |
+
H 7.061664 0.905847 -1.357265
|
| 74 |
+
H 9.289599 -1.226055 -1.599428
|
| 75 |
+
H 9.091068 0.199999 -2.625720
|
| 76 |
+
H 10.655104 -1.099575 0.267598
|
| 77 |
+
H 10.955837 0.446185 1.130023
|
| 78 |
+
H 9.340256 -0.301994 1.193450
|
| 79 |
+
H 8.350669 1.784000 0.370933
|
| 80 |
+
H 9.959891 2.551159 0.265691
|
| 81 |
+
H 8.907627 2.497738 -1.189173
|
| 82 |
+
H 10.882440 1.545403 -2.319730
|
| 83 |
+
H 11.805986 1.480849 -0.782452
|
| 84 |
+
H 11.573324 -0.017270 -1.750132
|
structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.pdb
ADDED
|
@@ -0,0 +1,16 @@
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 CL1 UNL 1 0.054 -1.710 -1.368 1.00 0.00 CL
|
| 2 |
+
HETATM 2 C1 UNL 1 0.014 -0.451 0.035 1.00 0.00 C
|
| 3 |
+
HETATM 3 P1 UNL 1 1.916 0.410 -0.024 1.00 0.00 P
|
| 4 |
+
HETATM 4 O1 UNL 1 2.894 -0.790 0.074 1.00 0.00 O
|
| 5 |
+
HETATM 5 O2 UNL 1 2.086 1.135 -1.370 1.00 0.00 O1-
|
| 6 |
+
HETATM 6 O3 UNL 1 2.075 1.336 1.194 1.00 0.00 O1-
|
| 7 |
+
HETATM 7 P2 UNL 1 -1.937 0.294 -0.031 1.00 0.00 P
|
| 8 |
+
HETATM 8 O4 UNL 1 -2.146 1.006 -1.378 1.00 0.00 O
|
| 9 |
+
HETATM 9 O5 UNL 1 -2.841 -0.963 0.065 1.00 0.00 O1-
|
| 10 |
+
HETATM 10 O6 UNL 1 -2.156 1.209 1.186 1.00 0.00 O1-
|
| 11 |
+
HETATM 11 CL2 UNL 1 0.042 -1.476 1.618 1.00 0.00 CL
|
| 12 |
+
CONECT 1 2
|
| 13 |
+
CONECT 2 3 7 11
|
| 14 |
+
CONECT 3 4 4 5 6
|
| 15 |
+
CONECT 7 8 8 9 10
|
| 16 |
+
END
|
structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.sdf
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
11 10 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.0539 -1.7099 -1.3678 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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| 7 |
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| 8 |
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| 13 |
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| 14 |
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|
| 15 |
+
0.0419 -1.4761 1.6176 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1 2 1 0
|
| 17 |
+
2 3 1 0
|
| 18 |
+
3 4 2 0
|
| 19 |
+
3 5 1 0
|
| 20 |
+
3 6 1 0
|
| 21 |
+
2 7 1 0
|
| 22 |
+
7 8 2 0
|
| 23 |
+
7 9 1 0
|
| 24 |
+
7 10 1 0
|
| 25 |
+
2 11 1 0
|
| 26 |
+
M CHG 4 5 -1 6 -1 9 -1 10 -1
|
| 27 |
+
M END
|
structures_3d/ACSIXWWBWUQEHA-UHFFFAOYSA-J.xyz
ADDED
|
@@ -0,0 +1,13 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
11
|
| 2 |
+
|
| 3 |
+
Cl 0.053936 -1.709903 -1.367791
|
| 4 |
+
C 0.013567 -0.451049 0.035358
|
| 5 |
+
P 1.915946 0.410261 -0.024370
|
| 6 |
+
O 2.894217 -0.789585 0.073805
|
| 7 |
+
O 2.085806 1.134684 -1.370491
|
| 8 |
+
O 2.075225 1.335924 1.193619
|
| 9 |
+
P -1.937133 0.293813 -0.030840
|
| 10 |
+
O -2.146113 1.006293 -1.377811
|
| 11 |
+
O -2.841469 -0.962883 0.064790
|
| 12 |
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O -2.155908 1.208559 1.186130
|
| 13 |
+
Cl 0.041926 -1.476113 1.617599
|
structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,26 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 0.998 -1.208 0.464 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 -0.388 -1.035 0.379 1.00 0.00 C
|
| 3 |
+
HETATM 3 C3 UNL 1 -0.919 0.177 -0.080 1.00 0.00 C
|
| 4 |
+
HETATM 4 C4 UNL 1 -0.054 1.214 -0.452 1.00 0.00 C
|
| 5 |
+
HETATM 5 C5 UNL 1 1.332 1.041 -0.367 1.00 0.00 C
|
| 6 |
+
HETATM 6 C6 UNL 1 1.861 -0.170 0.091 1.00 0.00 C
|
| 7 |
+
HETATM 7 C7 UNL 1 3.281 -0.349 0.179 1.00 0.00 C
|
| 8 |
+
HETATM 8 N1 UNL 1 4.430 -0.494 0.251 1.00 0.00 N
|
| 9 |
+
HETATM 9 C8 UNL 1 -2.380 0.407 -0.187 1.00 0.00 C
|
| 10 |
+
HETATM 10 O1 UNL 1 -2.912 1.431 -0.576 1.00 0.00 O
|
| 11 |
+
HETATM 11 O2 UNL 1 -3.105 -0.657 0.197 1.00 0.00 O
|
| 12 |
+
HETATM 12 H1 UNL 1 1.397 -2.156 0.822 1.00 0.00 H
|
| 13 |
+
HETATM 13 H2 UNL 1 -1.044 -1.852 0.673 1.00 0.00 H
|
| 14 |
+
HETATM 14 H3 UNL 1 -0.456 2.161 -0.810 1.00 0.00 H
|
| 15 |
+
HETATM 15 H4 UNL 1 1.990 1.857 -0.660 1.00 0.00 H
|
| 16 |
+
HETATM 16 H5 UNL 1 -4.034 -0.367 0.076 1.00 0.00 H
|
| 17 |
+
CONECT 1 2 2 6 12
|
| 18 |
+
CONECT 2 3 13
|
| 19 |
+
CONECT 3 4 4 9
|
| 20 |
+
CONECT 4 5 14
|
| 21 |
+
CONECT 5 6 6 15
|
| 22 |
+
CONECT 6 7
|
| 23 |
+
CONECT 7 8 8 8
|
| 24 |
+
CONECT 9 10 10 11
|
| 25 |
+
CONECT 11 16
|
| 26 |
+
END
|
structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
16 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.9981 -1.2077 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
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|
| 7 |
+
-0.9186 0.1770 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
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|
| 9 |
+
1.3317 1.0413 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.8608 -0.1703 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
3.2810 -0.3487 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
4.4301 -0.4941 0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
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|
| 14 |
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|
| 15 |
+
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|
| 16 |
+
1.3967 -2.1556 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
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|
| 18 |
+
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|
| 19 |
+
1.9905 1.8572 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-4.0336 -0.3675 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
1 2 2 0
|
| 22 |
+
2 3 1 0
|
| 23 |
+
3 4 2 0
|
| 24 |
+
4 5 1 0
|
| 25 |
+
5 6 2 0
|
| 26 |
+
6 7 1 0
|
| 27 |
+
7 8 3 0
|
| 28 |
+
3 9 1 0
|
| 29 |
+
9 10 2 0
|
| 30 |
+
9 11 1 0
|
| 31 |
+
6 1 1 0
|
| 32 |
+
1 12 1 0
|
| 33 |
+
2 13 1 0
|
| 34 |
+
4 14 1 0
|
| 35 |
+
5 15 1 0
|
| 36 |
+
11 16 1 0
|
| 37 |
+
M END
|
structures_3d/ADCUEPOHPCPMCE-UHFFFAOYSA-N.xyz
ADDED
|
@@ -0,0 +1,18 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
16
|
| 2 |
+
|
| 3 |
+
C 0.998148 -1.207668 0.463890
|
| 4 |
+
C -0.387765 -1.035491 0.378960
|
| 5 |
+
C -0.918552 0.177039 -0.079674
|
| 6 |
+
C -0.053527 1.214358 -0.452102
|
| 7 |
+
C 1.331663 1.041267 -0.366844
|
| 8 |
+
C 1.860752 -0.170306 0.091410
|
| 9 |
+
C 3.280973 -0.348687 0.179165
|
| 10 |
+
N 4.430072 -0.494069 0.250559
|
| 11 |
+
C -2.379941 0.407423 -0.187376
|
| 12 |
+
O -2.911679 1.430583 -0.575649
|
| 13 |
+
O -3.104678 -0.657241 0.197335
|
| 14 |
+
H 1.396712 -2.155634 0.822207
|
| 15 |
+
H -1.043503 -1.852489 0.672671
|
| 16 |
+
H -0.455564 2.161167 -0.810040
|
| 17 |
+
H 1.990452 1.857201 -0.660116
|
| 18 |
+
H -4.033563 -0.367455 0.075605
|
structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,99 @@
|
|
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|
|
|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 -3.528 -1.261 0.863 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 -3.149 -1.913 2.214 1.00 0.00 C
|
| 3 |
+
HETATM 3 O1 UNL 1 -2.405 -3.127 2.092 1.00 0.00 O
|
| 4 |
+
HETATM 4 C3 UNL 1 -1.111 -3.004 1.505 1.00 0.00 C
|
| 5 |
+
HETATM 5 C4 UNL 1 -0.129 -2.156 2.313 1.00 0.00 C
|
| 6 |
+
HETATM 6 O2 UNL 1 1.181 -2.349 1.782 1.00 0.00 O
|
| 7 |
+
HETATM 7 C5 UNL 1 2.113 -1.370 2.231 1.00 0.00 C
|
| 8 |
+
HETATM 8 C6 UNL 1 3.393 -1.413 1.365 1.00 0.00 C
|
| 9 |
+
HETATM 9 N1 UNL 1 3.284 -1.112 -0.090 1.00 0.00 N
|
| 10 |
+
HETATM 10 C7 UNL 1 2.721 -2.279 -0.812 1.00 0.00 C
|
| 11 |
+
HETATM 11 C8 UNL 1 2.779 -2.194 -2.355 1.00 0.00 C
|
| 12 |
+
HETATM 12 O3 UNL 1 1.562 -1.688 -2.917 1.00 0.00 O
|
| 13 |
+
HETATM 13 C9 UNL 1 0.542 -2.692 -3.000 1.00 0.00 C
|
| 14 |
+
HETATM 14 C10 UNL 1 -0.821 -2.042 -3.228 1.00 0.00 C
|
| 15 |
+
HETATM 15 O4 UNL 1 -1.217 -1.340 -2.046 1.00 0.00 O
|
| 16 |
+
HETATM 16 C11 UNL 1 -2.589 -0.947 -2.089 1.00 0.00 C
|
| 17 |
+
HETATM 17 C12 UNL 1 -2.870 0.142 -1.033 1.00 0.00 C
|
| 18 |
+
HETATM 18 N2 UNL 1 -2.598 -0.207 0.384 1.00 0.00 N
|
| 19 |
+
HETATM 19 C13 UNL 1 -2.697 0.996 1.250 1.00 0.00 C
|
| 20 |
+
HETATM 20 C14 UNL 1 -1.813 2.197 0.863 1.00 0.00 C
|
| 21 |
+
HETATM 21 O5 UNL 1 -1.803 3.125 1.955 1.00 0.00 O
|
| 22 |
+
HETATM 22 C15 UNL 1 -1.391 4.446 1.580 1.00 0.00 C
|
| 23 |
+
HETATM 23 C16 UNL 1 0.011 4.517 0.967 1.00 0.00 C
|
| 24 |
+
HETATM 24 O6 UNL 1 -0.078 4.278 -0.444 1.00 0.00 O
|
| 25 |
+
HETATM 25 C17 UNL 1 1.197 4.296 -1.096 1.00 0.00 C
|
| 26 |
+
HETATM 26 C18 UNL 1 1.831 2.904 -1.152 1.00 0.00 C
|
| 27 |
+
HETATM 27 O7 UNL 1 2.323 2.547 0.140 1.00 0.00 O
|
| 28 |
+
HETATM 28 C19 UNL 1 3.183 1.404 0.139 1.00 0.00 C
|
| 29 |
+
HETATM 29 C20 UNL 1 2.505 0.113 -0.366 1.00 0.00 C
|
| 30 |
+
HETATM 30 H1 UNL 1 -3.595 -2.071 0.131 1.00 0.00 H
|
| 31 |
+
HETATM 31 H2 UNL 1 -4.533 -0.830 0.951 1.00 0.00 H
|
| 32 |
+
HETATM 32 H3 UNL 1 -4.083 -2.199 2.710 1.00 0.00 H
|
| 33 |
+
HETATM 33 H4 UNL 1 -2.645 -1.239 2.910 1.00 0.00 H
|
| 34 |
+
HETATM 34 H5 UNL 1 -1.185 -2.643 0.474 1.00 0.00 H
|
| 35 |
+
HETATM 35 H6 UNL 1 -0.709 -4.021 1.422 1.00 0.00 H
|
| 36 |
+
HETATM 36 H7 UNL 1 -0.414 -1.100 2.251 1.00 0.00 H
|
| 37 |
+
HETATM 37 H8 UNL 1 -0.141 -2.450 3.368 1.00 0.00 H
|
| 38 |
+
HETATM 38 H9 UNL 1 2.375 -1.597 3.271 1.00 0.00 H
|
| 39 |
+
HETATM 39 H10 UNL 1 1.672 -0.367 2.211 1.00 0.00 H
|
| 40 |
+
HETATM 40 H11 UNL 1 4.119 -0.716 1.801 1.00 0.00 H
|
| 41 |
+
HETATM 41 H12 UNL 1 3.857 -2.402 1.480 1.00 0.00 H
|
| 42 |
+
HETATM 42 H13 UNL 1 3.319 -3.157 -0.536 1.00 0.00 H
|
| 43 |
+
HETATM 43 H14 UNL 1 1.693 -2.463 -0.495 1.00 0.00 H
|
| 44 |
+
HETATM 44 H15 UNL 1 2.991 -3.182 -2.782 1.00 0.00 H
|
| 45 |
+
HETATM 45 H16 UNL 1 3.595 -1.535 -2.672 1.00 0.00 H
|
| 46 |
+
HETATM 46 H17 UNL 1 0.782 -3.350 -3.842 1.00 0.00 H
|
| 47 |
+
HETATM 47 H18 UNL 1 0.507 -3.289 -2.083 1.00 0.00 H
|
| 48 |
+
HETATM 48 H19 UNL 1 -1.558 -2.819 -3.456 1.00 0.00 H
|
| 49 |
+
HETATM 49 H20 UNL 1 -0.771 -1.327 -4.056 1.00 0.00 H
|
| 50 |
+
HETATM 50 H21 UNL 1 -2.816 -0.526 -3.077 1.00 0.00 H
|
| 51 |
+
HETATM 51 H22 UNL 1 -3.223 -1.828 -1.949 1.00 0.00 H
|
| 52 |
+
HETATM 52 H23 UNL 1 -2.215 0.972 -1.321 1.00 0.00 H
|
| 53 |
+
HETATM 53 H24 UNL 1 -3.905 0.489 -1.144 1.00 0.00 H
|
| 54 |
+
HETATM 54 H25 UNL 1 -3.737 1.346 1.304 1.00 0.00 H
|
| 55 |
+
HETATM 55 H26 UNL 1 -2.423 0.730 2.277 1.00 0.00 H
|
| 56 |
+
HETATM 56 H27 UNL 1 -2.216 2.688 -0.029 1.00 0.00 H
|
| 57 |
+
HETATM 57 H28 UNL 1 -0.787 1.862 0.676 1.00 0.00 H
|
| 58 |
+
HETATM 58 H29 UNL 1 -2.144 4.870 0.906 1.00 0.00 H
|
| 59 |
+
HETATM 59 H30 UNL 1 -1.401 5.030 2.506 1.00 0.00 H
|
| 60 |
+
HETATM 60 H31 UNL 1 0.669 3.786 1.445 1.00 0.00 H
|
| 61 |
+
HETATM 61 H32 UNL 1 0.414 5.525 1.113 1.00 0.00 H
|
| 62 |
+
HETATM 62 H33 UNL 1 1.863 5.023 -0.618 1.00 0.00 H
|
| 63 |
+
HETATM 63 H34 UNL 1 1.010 4.633 -2.121 1.00 0.00 H
|
| 64 |
+
HETATM 64 H35 UNL 1 2.661 2.916 -1.867 1.00 0.00 H
|
| 65 |
+
HETATM 65 H36 UNL 1 1.081 2.171 -1.466 1.00 0.00 H
|
| 66 |
+
HETATM 66 H37 UNL 1 4.081 1.626 -0.450 1.00 0.00 H
|
| 67 |
+
HETATM 67 H38 UNL 1 3.504 1.292 1.178 1.00 0.00 H
|
| 68 |
+
HETATM 68 H39 UNL 1 1.480 0.043 0.015 1.00 0.00 H
|
| 69 |
+
HETATM 69 H40 UNL 1 2.400 0.238 -1.449 1.00 0.00 H
|
| 70 |
+
CONECT 1 2 18 30 31
|
| 71 |
+
CONECT 2 3 32 33
|
| 72 |
+
CONECT 3 4
|
| 73 |
+
CONECT 4 5 34 35
|
| 74 |
+
CONECT 5 6 36 37
|
| 75 |
+
CONECT 6 7
|
| 76 |
+
CONECT 7 8 38 39
|
| 77 |
+
CONECT 8 9 40 41
|
| 78 |
+
CONECT 9 10 29
|
| 79 |
+
CONECT 10 11 42 43
|
| 80 |
+
CONECT 11 12 44 45
|
| 81 |
+
CONECT 12 13
|
| 82 |
+
CONECT 13 14 46 47
|
| 83 |
+
CONECT 14 15 48 49
|
| 84 |
+
CONECT 15 16
|
| 85 |
+
CONECT 16 17 50 51
|
| 86 |
+
CONECT 17 18 52 53
|
| 87 |
+
CONECT 18 19
|
| 88 |
+
CONECT 19 20 54 55
|
| 89 |
+
CONECT 20 21 56 57
|
| 90 |
+
CONECT 21 22
|
| 91 |
+
CONECT 22 23 58 59
|
| 92 |
+
CONECT 23 24 60 61
|
| 93 |
+
CONECT 24 25
|
| 94 |
+
CONECT 25 26 62 63
|
| 95 |
+
CONECT 26 27 64 65
|
| 96 |
+
CONECT 27 28
|
| 97 |
+
CONECT 28 29 66 67
|
| 98 |
+
CONECT 29 68 69
|
| 99 |
+
END
|
structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,144 @@
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
69 70 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.5276 -1.2612 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-3.1487 -1.9134 2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-2.4050 -3.1273 2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-1.1105 -3.0041 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-0.1289 -2.1556 2.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.1811 -2.3494 1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
2.1129 -1.3700 2.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
3.3933 -1.4130 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.2842 -1.1115 -0.0898 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.7212 -2.2794 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.7795 -2.1937 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
1.5624 -1.6883 -2.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
0.5419 -2.6917 -3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-0.8209 -2.0416 -3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.2175 -1.3404 -2.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.5894 -0.9475 -2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-2.8696 0.1424 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-2.5984 -0.2066 0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-2.6969 0.9962 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-1.8128 2.1975 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-1.8026 3.1246 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-1.3911 4.4457 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
0.0112 4.5168 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-0.0782 4.2776 -0.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
1.1966 4.2961 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.8308 2.9042 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
2.3233 2.5474 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
3.1831 1.4039 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
2.5054 0.1134 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.5953 -2.0710 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
-4.5333 -0.8300 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 36 |
+
-4.0834 -2.1991 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 37 |
+
-2.6447 -1.2395 2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 38 |
+
-1.1846 -2.6427 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 39 |
+
-0.7090 -4.0212 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 40 |
+
-0.4135 -1.0997 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 41 |
+
-0.1409 -2.4495 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 42 |
+
2.3748 -1.5967 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 43 |
+
1.6720 -0.3674 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 44 |
+
4.1189 -0.7162 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 45 |
+
3.8567 -2.4018 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 46 |
+
3.3194 -3.1565 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 47 |
+
1.6931 -2.4633 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 48 |
+
2.9909 -3.1820 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 49 |
+
3.5955 -1.5353 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 50 |
+
0.7820 -3.3497 -3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 51 |
+
0.5073 -3.2886 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 52 |
+
-1.5583 -2.8195 -3.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 53 |
+
-0.7709 -1.3267 -4.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 54 |
+
-2.8164 -0.5264 -3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 55 |
+
-3.2232 -1.8282 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 56 |
+
-2.2148 0.9721 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 57 |
+
-3.9050 0.4891 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 58 |
+
-3.7373 1.3457 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 59 |
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|
| 129 |
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|
| 130 |
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|
| 131 |
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| 132 |
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|
| 142 |
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29 68 1 0
|
| 143 |
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29 69 1 0
|
| 144 |
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M END
|
structures_3d/ADQBTNIMGRINEQ-UHFFFAOYSA-N.xyz
ADDED
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@@ -0,0 +1,71 @@
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C 1.830759 2.904206 -1.152174
|
| 29 |
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| 30 |
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| 32 |
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|
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| 42 |
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H 4.118919 -0.716196 1.800565
|
| 43 |
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H 3.856670 -2.401820 1.480066
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H 3.319411 -3.156503 -0.536134
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H 2.990941 -3.181967 -2.781740
|
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H 3.595476 -1.535307 -2.672442
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| 48 |
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H 0.782021 -3.349735 -3.842110
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| 50 |
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H -1.558297 -2.819461 -3.455951
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| 52 |
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H -2.816369 -0.526412 -3.076831
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| 53 |
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H -3.223230 -1.828215 -1.949202
|
| 54 |
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H -2.214783 0.972076 -1.320708
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| 55 |
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H -3.904965 0.489130 -1.143586
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| 56 |
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H -3.737341 1.345675 1.303664
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| 57 |
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H -2.422931 0.730119 2.276648
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| 58 |
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H -2.216221 2.687871 -0.029409
|
| 59 |
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H -0.787194 1.862041 0.675851
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| 60 |
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H -2.143983 4.870370 0.906443
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| 61 |
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H -1.400658 5.030180 2.505694
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| 62 |
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H 0.668568 3.785946 1.444672
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H 0.413710 5.524936 1.113246
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| 64 |
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H 1.863159 5.023010 -0.617986
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| 66 |
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H 2.661167 2.916342 -1.866734
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H 1.080656 2.170843 -1.466108
|
| 68 |
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H 4.081107 1.625548 -0.450181
|
| 69 |
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H 3.504339 1.291903 1.177843
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| 70 |
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H 1.479551 0.042786 0.015145
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| 71 |
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H 2.400372 0.238201 -1.449437
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structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.pdb
ADDED
|
@@ -0,0 +1,44 @@
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|
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|
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|
|
| 1 |
+
HETATM 1 C1 UNL 1 4.255 -0.114 -0.442 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 3.612 -1.178 0.184 1.00 0.00 C
|
| 3 |
+
HETATM 3 C3 UNL 1 2.312 -1.021 0.672 1.00 0.00 C
|
| 4 |
+
HETATM 4 C4 UNL 1 1.631 0.199 0.530 1.00 0.00 C
|
| 5 |
+
HETATM 5 C5 UNL 1 2.303 1.266 -0.090 1.00 0.00 C
|
| 6 |
+
HETATM 6 C6 UNL 1 3.603 1.109 -0.577 1.00 0.00 C
|
| 7 |
+
HETATM 7 C7 UNL 1 0.233 0.387 1.089 1.00 0.00 C
|
| 8 |
+
HETATM 8 O1 UNL 1 -0.520 1.316 0.289 1.00 0.00 O
|
| 9 |
+
HETATM 9 C8 UNL 1 -1.414 0.485 -0.472 1.00 0.00 C
|
| 10 |
+
HETATM 10 C9 UNL 1 -1.730 -0.620 0.516 1.00 0.00 C
|
| 11 |
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HETATM 11 O2 UNL 1 -0.470 -0.865 1.153 1.00 0.00 O
|
| 12 |
+
HETATM 12 C10 UNL 1 -2.262 -1.898 -0.119 1.00 0.00 C
|
| 13 |
+
HETATM 13 O3 UNL 1 -3.522 -1.701 -0.744 1.00 0.00 O
|
| 14 |
+
HETATM 14 C11 UNL 1 -2.606 1.317 -0.932 1.00 0.00 C
|
| 15 |
+
HETATM 15 O4 UNL 1 -3.296 1.870 0.189 1.00 0.00 O
|
| 16 |
+
HETATM 16 H1 UNL 1 5.267 -0.236 -0.821 1.00 0.00 H
|
| 17 |
+
HETATM 17 H2 UNL 1 4.121 -2.131 0.297 1.00 0.00 H
|
| 18 |
+
HETATM 18 H3 UNL 1 1.830 -1.863 1.165 1.00 0.00 H
|
| 19 |
+
HETATM 19 H4 UNL 1 1.812 2.232 -0.199 1.00 0.00 H
|
| 20 |
+
HETATM 20 H5 UNL 1 4.105 1.943 -1.060 1.00 0.00 H
|
| 21 |
+
HETATM 21 H6 UNL 1 0.310 0.794 2.103 1.00 0.00 H
|
| 22 |
+
HETATM 22 H7 UNL 1 -0.860 0.107 -1.340 1.00 0.00 H
|
| 23 |
+
HETATM 23 H8 UNL 1 -2.422 -0.270 1.292 1.00 0.00 H
|
| 24 |
+
HETATM 24 H9 UNL 1 -2.363 -2.687 0.634 1.00 0.00 H
|
| 25 |
+
HETATM 25 H10 UNL 1 -1.560 -2.277 -0.870 1.00 0.00 H
|
| 26 |
+
HETATM 26 H11 UNL 1 -4.159 -1.442 -0.054 1.00 0.00 H
|
| 27 |
+
HETATM 27 H12 UNL 1 -2.268 2.156 -1.548 1.00 0.00 H
|
| 28 |
+
HETATM 28 H13 UNL 1 -3.315 0.727 -1.518 1.00 0.00 H
|
| 29 |
+
HETATM 29 H14 UNL 1 -2.630 2.395 0.672 1.00 0.00 H
|
| 30 |
+
CONECT 1 2 2 6 16
|
| 31 |
+
CONECT 2 3 17
|
| 32 |
+
CONECT 3 4 4 18
|
| 33 |
+
CONECT 4 5 7
|
| 34 |
+
CONECT 5 6 6 19
|
| 35 |
+
CONECT 6 20
|
| 36 |
+
CONECT 7 8 11 21
|
| 37 |
+
CONECT 8 9
|
| 38 |
+
CONECT 9 10 14 22
|
| 39 |
+
CONECT 10 11 12 23
|
| 40 |
+
CONECT 12 13 24 25
|
| 41 |
+
CONECT 13 26
|
| 42 |
+
CONECT 14 15 27 28
|
| 43 |
+
CONECT 15 29
|
| 44 |
+
END
|
structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.sdf
ADDED
|
@@ -0,0 +1,64 @@
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|
| 1 |
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|
| 2 |
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RDKit 3D
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| 3 |
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| 4 |
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29 30 0 0 0 0 0 0 0 0999 V2000
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| 10 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 24 |
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4.1054 1.9431 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 25 |
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0.3103 0.7937 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
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| 26 |
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|
| 27 |
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| 28 |
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| 29 |
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|
| 30 |
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|
| 31 |
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| 40 |
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| 41 |
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| 42 |
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| 44 |
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| 45 |
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| 47 |
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| 50 |
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| 51 |
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M END
|
structures_3d/AEJRVTSEJAYBNR-NXEZZACHSA-N.xyz
ADDED
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@@ -0,0 +1,31 @@
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structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.pdb
ADDED
|
@@ -0,0 +1,44 @@
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| 1 |
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HETATM 1 C1 UNL 1 4.255 -0.114 -0.442 1.00 0.00 C
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| 15 |
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| 16 |
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| 17 |
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HETATM 17 H2 UNL 1 4.121 -2.131 0.297 1.00 0.00 H
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| 18 |
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HETATM 18 H3 UNL 1 1.830 -1.863 1.165 1.00 0.00 H
|
| 19 |
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|
| 20 |
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HETATM 20 H5 UNL 1 4.105 1.943 -1.060 1.00 0.00 H
|
| 21 |
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|
| 22 |
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| 23 |
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HETATM 23 H8 UNL 1 -2.422 -0.270 1.292 1.00 0.00 H
|
| 24 |
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HETATM 24 H9 UNL 1 -2.363 -2.687 0.634 1.00 0.00 H
|
| 25 |
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HETATM 25 H10 UNL 1 -1.560 -2.277 -0.870 1.00 0.00 H
|
| 26 |
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HETATM 26 H11 UNL 1 -4.159 -1.442 -0.054 1.00 0.00 H
|
| 27 |
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HETATM 27 H12 UNL 1 -2.268 2.156 -1.548 1.00 0.00 H
|
| 28 |
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HETATM 28 H13 UNL 1 -3.315 0.727 -1.518 1.00 0.00 H
|
| 29 |
+
HETATM 29 H14 UNL 1 -2.630 2.395 0.672 1.00 0.00 H
|
| 30 |
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CONECT 1 2 2 6 16
|
| 31 |
+
CONECT 2 3 17
|
| 32 |
+
CONECT 3 4 4 18
|
| 33 |
+
CONECT 4 5 7
|
| 34 |
+
CONECT 5 6 6 19
|
| 35 |
+
CONECT 6 20
|
| 36 |
+
CONECT 7 8 11 21
|
| 37 |
+
CONECT 8 9
|
| 38 |
+
CONECT 9 10 14 22
|
| 39 |
+
CONECT 10 11 12 23
|
| 40 |
+
CONECT 12 13 24 25
|
| 41 |
+
CONECT 13 26
|
| 42 |
+
CONECT 14 15 27 28
|
| 43 |
+
CONECT 15 29
|
| 44 |
+
END
|
structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.sdf
ADDED
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@@ -0,0 +1,64 @@
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M END
|
structures_3d/AEJRVTSEJAYBNR-UWVGGRQHSA-N.xyz
ADDED
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@@ -0,0 +1,31 @@
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|
| 1 |
+
29
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| 2 |
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| 3 |
+
C 4.255254 -0.113624 -0.441885
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| 4 |
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C 3.611570 -1.178014 0.184488
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| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
+
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structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.pdb
ADDED
|
@@ -0,0 +1,69 @@
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|
| 1 |
+
HETATM 1 C1 UNL 1 -2.215 -2.913 1.795 1.00 0.00 C
|
| 2 |
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HETATM 2 C2 UNL 1 -1.173 -2.003 2.448 1.00 0.00 C
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| 3 |
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HETATM 3 C3 UNL 1 -1.393 -1.977 3.963 1.00 0.00 C
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| 4 |
+
HETATM 4 C4 UNL 1 -1.219 -0.567 1.888 1.00 0.00 C
|
| 5 |
+
HETATM 5 C5 UNL 1 -0.859 -0.452 0.401 1.00 0.00 C
|
| 6 |
+
HETATM 6 C6 UNL 1 -0.973 1.019 -0.050 1.00 0.00 C
|
| 7 |
+
HETATM 7 O1 UNL 1 0.018 1.736 -0.195 1.00 0.00 O
|
| 8 |
+
HETATM 8 N1 UNL 1 -2.257 1.474 -0.222 1.00 0.00 N
|
| 9 |
+
HETATM 9 C7 UNL 1 -2.548 2.835 -0.671 1.00 0.00 C
|
| 10 |
+
HETATM 10 C8 UNL 1 -2.499 3.814 0.495 1.00 0.00 C
|
| 11 |
+
HETATM 11 C9 UNL 1 -3.934 2.838 -1.308 1.00 0.00 C
|
| 12 |
+
HETATM 12 O2 UNL 1 -4.742 1.920 -1.262 1.00 0.00 O
|
| 13 |
+
HETATM 13 O3 UNL 1 -4.224 3.979 -1.963 1.00 0.00 O
|
| 14 |
+
HETATM 14 N2 UNL 1 0.525 -0.854 0.158 1.00 0.00 N
|
| 15 |
+
HETATM 15 C10 UNL 1 0.835 -1.819 -0.778 1.00 0.00 C
|
| 16 |
+
HETATM 16 O4 UNL 1 -0.009 -2.533 -1.308 1.00 0.00 O
|
| 17 |
+
HETATM 17 C11 UNL 1 2.339 -1.941 -1.104 1.00 0.00 C
|
| 18 |
+
HETATM 18 C12 UNL 1 2.815 -0.723 -1.906 1.00 0.00 C
|
| 19 |
+
HETATM 19 C13 UNL 1 4.251 -0.889 -2.401 1.00 0.00 C
|
| 20 |
+
HETATM 20 S1 UNL 1 4.734 0.437 -3.559 1.00 0.00 S
|
| 21 |
+
HETATM 21 C14 UNL 1 4.869 1.819 -2.398 1.00 0.00 C
|
| 22 |
+
HETATM 22 N3 UNL 1 3.113 -2.109 0.145 1.00 0.00 N
|
| 23 |
+
HETATM 23 H1 UNL 1 -3.224 -2.502 1.906 1.00 0.00 H
|
| 24 |
+
HETATM 24 H2 UNL 1 -2.203 -3.907 2.255 1.00 0.00 H
|
| 25 |
+
HETATM 25 H3 UNL 1 -2.017 -3.048 0.728 1.00 0.00 H
|
| 26 |
+
HETATM 26 H4 UNL 1 -0.180 -2.431 2.265 1.00 0.00 H
|
| 27 |
+
HETATM 27 H5 UNL 1 -1.330 -2.986 4.383 1.00 0.00 H
|
| 28 |
+
HETATM 28 H6 UNL 1 -0.631 -1.363 4.456 1.00 0.00 H
|
| 29 |
+
HETATM 29 H7 UNL 1 -2.376 -1.565 4.215 1.00 0.00 H
|
| 30 |
+
HETATM 30 H8 UNL 1 -0.529 0.063 2.468 1.00 0.00 H
|
| 31 |
+
HETATM 31 H9 UNL 1 -2.220 -0.148 2.057 1.00 0.00 H
|
| 32 |
+
HETATM 32 H10 UNL 1 -1.542 -1.041 -0.219 1.00 0.00 H
|
| 33 |
+
HETATM 33 H11 UNL 1 -3.033 0.818 -0.211 1.00 0.00 H
|
| 34 |
+
HETATM 34 H12 UNL 1 -1.813 3.105 -1.438 1.00 0.00 H
|
| 35 |
+
HETATM 35 H13 UNL 1 -1.513 3.816 0.970 1.00 0.00 H
|
| 36 |
+
HETATM 36 H14 UNL 1 -3.237 3.551 1.262 1.00 0.00 H
|
| 37 |
+
HETATM 37 H15 UNL 1 -2.716 4.835 0.163 1.00 0.00 H
|
| 38 |
+
HETATM 38 H16 UNL 1 -5.123 3.834 -2.325 1.00 0.00 H
|
| 39 |
+
HETATM 39 H17 UNL 1 1.203 -0.110 0.291 1.00 0.00 H
|
| 40 |
+
HETATM 40 H18 UNL 1 2.467 -2.849 -1.706 1.00 0.00 H
|
| 41 |
+
HETATM 41 H19 UNL 1 2.141 -0.590 -2.764 1.00 0.00 H
|
| 42 |
+
HETATM 42 H20 UNL 1 2.727 0.187 -1.301 1.00 0.00 H
|
| 43 |
+
HETATM 43 H21 UNL 1 4.964 -0.909 -1.571 1.00 0.00 H
|
| 44 |
+
HETATM 44 H22 UNL 1 4.352 -1.839 -2.938 1.00 0.00 H
|
| 45 |
+
HETATM 45 H23 UNL 1 5.559 1.579 -1.586 1.00 0.00 H
|
| 46 |
+
HETATM 46 H24 UNL 1 5.258 2.691 -2.931 1.00 0.00 H
|
| 47 |
+
HETATM 47 H25 UNL 1 3.891 2.079 -1.990 1.00 0.00 H
|
| 48 |
+
HETATM 48 H26 UNL 1 2.855 -1.382 0.810 1.00 0.00 H
|
| 49 |
+
HETATM 49 H27 UNL 1 2.814 -2.981 0.585 1.00 0.00 H
|
| 50 |
+
CONECT 1 2 23 24 25
|
| 51 |
+
CONECT 2 3 4 26
|
| 52 |
+
CONECT 3 27 28 29
|
| 53 |
+
CONECT 4 5 30 31
|
| 54 |
+
CONECT 5 6 14 32
|
| 55 |
+
CONECT 6 7 7 8
|
| 56 |
+
CONECT 8 9 33
|
| 57 |
+
CONECT 9 10 11 34
|
| 58 |
+
CONECT 10 35 36 37
|
| 59 |
+
CONECT 11 12 12 13
|
| 60 |
+
CONECT 13 38
|
| 61 |
+
CONECT 14 15 39
|
| 62 |
+
CONECT 15 16 16 17
|
| 63 |
+
CONECT 17 18 22 40
|
| 64 |
+
CONECT 18 19 41 42
|
| 65 |
+
CONECT 19 20 43 44
|
| 66 |
+
CONECT 20 21
|
| 67 |
+
CONECT 21 45 46 47
|
| 68 |
+
CONECT 22 48 49
|
| 69 |
+
END
|
structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.sdf
ADDED
|
@@ -0,0 +1,102 @@
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|
| 1 |
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| 2 |
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RDKit 3D
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| 3 |
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M END
|
structures_3d/AFFKUNVPPLQUGA-DCAQKATOSA-N.xyz
ADDED
|
@@ -0,0 +1,51 @@
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|
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|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
|
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|
|
|
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|
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|
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|
|
|
| 1 |
+
49
|
| 2 |
+
|
| 3 |
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C -2.214742 -2.912766 1.795494
|
| 4 |
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C -1.172828 -2.003164 2.447710
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| 5 |
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C -1.392852 -1.976619 3.962635
|
| 6 |
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C -1.218798 -0.566715 1.888156
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| 7 |
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C -0.858626 -0.452101 0.400855
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| 8 |
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C -0.972528 1.019331 -0.049890
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| 9 |
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O 0.017996 1.736375 -0.195109
|
| 10 |
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N -2.256813 1.474066 -0.222184
|
| 11 |
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| 12 |
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C -2.498632 3.814123 0.494507
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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N 0.524863 -0.854488 0.158268
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| 17 |
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C 0.834984 -1.819056 -0.778362
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| 18 |
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| 19 |
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C 2.338664 -1.940592 -1.103536
|
| 20 |
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C 2.815028 -0.723092 -1.906482
|
| 21 |
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C 4.251309 -0.889100 -2.400620
|
| 22 |
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S 4.733838 0.437262 -3.559185
|
| 23 |
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C 4.868806 1.818864 -2.398463
|
| 24 |
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N 3.113315 -2.109024 0.144773
|
| 25 |
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H -3.224062 -2.502097 1.906143
|
| 26 |
+
H -2.202969 -3.907024 2.254582
|
| 27 |
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H -2.016969 -3.047816 0.728495
|
| 28 |
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H -0.179713 -2.430711 2.265479
|
| 29 |
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|
| 30 |
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|
| 31 |
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|
| 32 |
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|
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|
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| 35 |
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|
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| 38 |
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|
| 39 |
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|
| 40 |
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|
| 41 |
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H 1.202554 -0.110127 0.290530
|
| 42 |
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H 2.467373 -2.848589 -1.705684
|
| 43 |
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H 2.140782 -0.590284 -2.763901
|
| 44 |
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H 2.727258 0.186582 -1.300679
|
| 45 |
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H 4.964427 -0.908735 -1.570823
|
| 46 |
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H 4.351760 -1.838579 -2.938059
|
| 47 |
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H 5.559478 1.579246 -1.586467
|
| 48 |
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H 5.257777 2.690985 -2.931382
|
| 49 |
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H 3.890577 2.079096 -1.989545
|
| 50 |
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H 2.855194 -1.381530 0.809705
|
| 51 |
+
H 2.813751 -2.981068 0.585221
|
structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.pdb
ADDED
|
@@ -0,0 +1,42 @@
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 -3.611 -0.614 -0.979 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 -2.814 0.181 0.018 1.00 0.00 C
|
| 3 |
+
HETATM 3 C3 UNL 1 -1.537 0.578 -0.149 1.00 0.00 C
|
| 4 |
+
HETATM 4 C4 UNL 1 -0.652 0.367 -1.350 1.00 0.00 C
|
| 5 |
+
HETATM 5 C5 UNL 1 0.371 -0.765 -1.153 1.00 0.00 C
|
| 6 |
+
HETATM 6 C6 UNL 1 1.531 -0.575 -0.179 1.00 0.00 C
|
| 7 |
+
HETATM 7 C7 UNL 1 1.899 0.621 0.327 1.00 0.00 C
|
| 8 |
+
HETATM 8 C8 UNL 1 2.991 0.930 1.302 1.00 0.00 C
|
| 9 |
+
HETATM 9 N1 UNL 1 3.976 1.788 0.661 1.00 0.00 N
|
| 10 |
+
HETATM 10 C9 UNL 1 2.237 -1.871 0.135 1.00 0.00 C
|
| 11 |
+
HETATM 11 C10 UNL 1 -3.560 0.513 1.284 1.00 0.00 C
|
| 12 |
+
HETATM 12 H1 UNL 1 -3.020 -0.967 -1.826 1.00 0.00 H
|
| 13 |
+
HETATM 13 H2 UNL 1 -4.035 -1.502 -0.497 1.00 0.00 H
|
| 14 |
+
HETATM 14 H3 UNL 1 -4.435 -0.009 -1.370 1.00 0.00 H
|
| 15 |
+
HETATM 15 H4 UNL 1 -1.062 1.135 0.659 1.00 0.00 H
|
| 16 |
+
HETATM 16 H5 UNL 1 -0.150 1.310 -1.597 1.00 0.00 H
|
| 17 |
+
HETATM 17 H6 UNL 1 -1.255 0.134 -2.234 1.00 0.00 H
|
| 18 |
+
HETATM 18 H7 UNL 1 -0.183 -1.666 -0.854 1.00 0.00 H
|
| 19 |
+
HETATM 19 H8 UNL 1 0.812 -0.988 -2.134 1.00 0.00 H
|
| 20 |
+
HETATM 20 H9 UNL 1 1.354 1.513 0.025 1.00 0.00 H
|
| 21 |
+
HETATM 21 H10 UNL 1 3.482 0.040 1.701 1.00 0.00 H
|
| 22 |
+
HETATM 22 H11 UNL 1 2.557 1.460 2.157 1.00 0.00 H
|
| 23 |
+
HETATM 23 H12 UNL 1 4.403 1.271 -0.107 1.00 0.00 H
|
| 24 |
+
HETATM 24 H13 UNL 1 4.727 1.980 1.322 1.00 0.00 H
|
| 25 |
+
HETATM 25 H14 UNL 1 2.507 -2.385 -0.794 1.00 0.00 H
|
| 26 |
+
HETATM 26 H15 UNL 1 1.578 -2.527 0.713 1.00 0.00 H
|
| 27 |
+
HETATM 27 H16 UNL 1 3.162 -1.744 0.701 1.00 0.00 H
|
| 28 |
+
HETATM 28 H17 UNL 1 -4.456 1.098 1.052 1.00 0.00 H
|
| 29 |
+
HETATM 29 H18 UNL 1 -2.954 1.098 1.984 1.00 0.00 H
|
| 30 |
+
HETATM 30 H19 UNL 1 -3.866 -0.405 1.796 1.00 0.00 H
|
| 31 |
+
CONECT 1 2 12 13 14
|
| 32 |
+
CONECT 2 3 3 11
|
| 33 |
+
CONECT 3 4 15
|
| 34 |
+
CONECT 4 5 16 17
|
| 35 |
+
CONECT 5 6 18 19
|
| 36 |
+
CONECT 6 7 7 10
|
| 37 |
+
CONECT 7 8 20
|
| 38 |
+
CONECT 8 9 21 22
|
| 39 |
+
CONECT 9 23 24
|
| 40 |
+
CONECT 10 25 26 27
|
| 41 |
+
CONECT 11 28 29 30
|
| 42 |
+
END
|
structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
30 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.6113 -0.6140 -0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
-2.8136 0.1811 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
-1.5365 0.5781 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.6517 0.3667 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
0.3712 -0.7647 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.5312 -0.5750 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
1.8994 0.6211 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
2.9914 0.9298 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
3.9765 1.7876 0.6609 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.2374 -1.8711 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.5601 0.5133 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
-3.0199 -0.9669 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-4.0348 -1.5023 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
-4.4354 -0.0087 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
-1.0624 1.1352 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-0.1501 1.3097 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-1.2552 0.1345 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.1826 -1.6658 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
0.8119 -0.9883 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
1.3543 1.5133 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
3.4825 0.0399 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
2.5572 1.4603 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
4.4032 1.2712 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
4.7267 1.9802 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
2.5066 -2.3854 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
1.5781 -2.5272 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
3.1621 -1.7442 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 32 |
+
-4.4561 1.0984 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 33 |
+
-2.9538 1.0979 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 34 |
+
-3.8661 -0.4048 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 35 |
+
1 2 1 0
|
| 36 |
+
2 3 2 3
|
| 37 |
+
3 4 1 0
|
| 38 |
+
4 5 1 0
|
| 39 |
+
5 6 1 0
|
| 40 |
+
6 7 2 3
|
| 41 |
+
7 8 1 0
|
| 42 |
+
8 9 1 0
|
| 43 |
+
6 10 1 0
|
| 44 |
+
2 11 1 0
|
| 45 |
+
1 12 1 0
|
| 46 |
+
1 13 1 0
|
| 47 |
+
1 14 1 0
|
| 48 |
+
3 15 1 0
|
| 49 |
+
4 16 1 0
|
| 50 |
+
4 17 1 0
|
| 51 |
+
5 18 1 0
|
| 52 |
+
5 19 1 0
|
| 53 |
+
7 20 1 0
|
| 54 |
+
8 21 1 0
|
| 55 |
+
8 22 1 0
|
| 56 |
+
9 23 1 0
|
| 57 |
+
9 24 1 0
|
| 58 |
+
10 25 1 0
|
| 59 |
+
10 26 1 0
|
| 60 |
+
10 27 1 0
|
| 61 |
+
11 28 1 0
|
| 62 |
+
11 29 1 0
|
| 63 |
+
11 30 1 0
|
| 64 |
+
M END
|
structures_3d/AFMZGMJNKXOLEM-JXMROGBWSA-N.xyz
ADDED
|
@@ -0,0 +1,32 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
| 1 |
+
30
|
| 2 |
+
|
| 3 |
+
C -3.611291 -0.614002 -0.978541
|
| 4 |
+
C -2.813639 0.181128 0.017607
|
| 5 |
+
C -1.536503 0.578098 -0.148547
|
| 6 |
+
C -0.651723 0.366670 -1.350436
|
| 7 |
+
C 0.371167 -0.764700 -1.152682
|
| 8 |
+
C 1.531163 -0.574992 -0.178576
|
| 9 |
+
C 1.899379 0.621147 0.326686
|
| 10 |
+
C 2.991357 0.929754 1.302056
|
| 11 |
+
N 3.976462 1.787617 0.660893
|
| 12 |
+
C 2.237434 -1.871136 0.135061
|
| 13 |
+
C -3.560072 0.513282 1.283647
|
| 14 |
+
H -3.019925 -0.966877 -1.826296
|
| 15 |
+
H -4.034791 -1.502345 -0.497409
|
| 16 |
+
H -4.435415 -0.008709 -1.369689
|
| 17 |
+
H -1.062404 1.135247 0.659225
|
| 18 |
+
H -0.150075 1.309690 -1.596840
|
| 19 |
+
H -1.255169 0.134477 -2.234464
|
| 20 |
+
H -0.182641 -1.665788 -0.854383
|
| 21 |
+
H 0.811913 -0.988330 -2.133629
|
| 22 |
+
H 1.354332 1.513344 0.025492
|
| 23 |
+
H 3.482457 0.039947 1.700772
|
| 24 |
+
H 2.557226 1.460315 2.156583
|
| 25 |
+
H 4.403160 1.271229 -0.107291
|
| 26 |
+
H 4.726704 1.980225 1.321514
|
| 27 |
+
H 2.506605 -2.385405 -0.794172
|
| 28 |
+
H 1.578116 -2.527215 0.712840
|
| 29 |
+
H 3.162117 -1.744222 0.700759
|
| 30 |
+
H -4.456096 1.098390 1.051869
|
| 31 |
+
H -2.953792 1.097940 1.983551
|
| 32 |
+
H -3.866057 -0.404781 1.795902
|
structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 -0.594 -1.495 1.052 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 0.716 -1.058 0.838 1.00 0.00 C
|
| 3 |
+
HETATM 3 C3 UNL 1 0.967 0.063 0.033 1.00 0.00 C
|
| 4 |
+
HETATM 4 C4 UNL 1 -0.100 0.749 -0.560 1.00 0.00 C
|
| 5 |
+
HETATM 5 C5 UNL 1 -1.411 0.305 -0.341 1.00 0.00 C
|
| 6 |
+
HETATM 6 C6 UNL 1 -1.662 -0.816 0.464 1.00 0.00 C
|
| 7 |
+
HETATM 7 N1 UNL 1 -2.535 1.019 -0.960 1.00 0.00 N1+
|
| 8 |
+
HETATM 8 O1 UNL 1 -3.678 0.593 -0.741 1.00 0.00 O
|
| 9 |
+
HETATM 9 O2 UNL 1 -2.274 2.004 -1.664 1.00 0.00 O1-
|
| 10 |
+
HETATM 10 C7 UNL 1 2.343 0.557 -0.216 1.00 0.00 C
|
| 11 |
+
HETATM 11 O3 UNL 1 2.638 1.518 -0.900 1.00 0.00 O
|
| 12 |
+
HETATM 12 O4 UNL 1 3.282 -0.179 0.403 1.00 0.00 O
|
| 13 |
+
HETATM 13 H1 UNL 1 -0.780 -2.365 1.678 1.00 0.00 H
|
| 14 |
+
HETATM 14 H2 UNL 1 1.537 -1.599 1.305 1.00 0.00 H
|
| 15 |
+
HETATM 15 H3 UNL 1 0.100 1.619 -1.185 1.00 0.00 H
|
| 16 |
+
HETATM 16 H4 UNL 1 -2.676 -1.170 0.640 1.00 0.00 H
|
| 17 |
+
HETATM 17 H5 UNL 1 4.126 0.255 0.154 1.00 0.00 H
|
| 18 |
+
CONECT 1 2 2 6 13
|
| 19 |
+
CONECT 2 3 14
|
| 20 |
+
CONECT 3 4 4 10
|
| 21 |
+
CONECT 4 5 15
|
| 22 |
+
CONECT 5 6 6 7
|
| 23 |
+
CONECT 6 16
|
| 24 |
+
CONECT 7 8 8 9
|
| 25 |
+
CONECT 10 11 11 12
|
| 26 |
+
CONECT 12 17
|
| 27 |
+
END
|
structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,40 @@
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|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
17 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5938 -1.4946 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
0.7161 -1.0575 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
0.9670 0.0633 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
-0.1002 0.7493 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
-1.4106 0.3045 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
-1.6616 -0.8160 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-2.5347 1.0186 -0.9602 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-3.6776 0.5927 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.2745 2.0037 -1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
2.3432 0.5566 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
2.6381 1.5182 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
3.2819 -0.1787 0.4033 O 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
-0.7801 -2.3652 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
1.5368 -1.5990 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
0.1003 1.6193 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
-2.6759 -1.1699 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
4.1257 0.2547 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
1 2 2 0
|
| 23 |
+
2 3 1 0
|
| 24 |
+
3 4 2 0
|
| 25 |
+
4 5 1 0
|
| 26 |
+
5 6 2 0
|
| 27 |
+
5 7 1 0
|
| 28 |
+
7 8 2 0
|
| 29 |
+
7 9 1 0
|
| 30 |
+
3 10 1 0
|
| 31 |
+
10 11 2 0
|
| 32 |
+
10 12 1 0
|
| 33 |
+
6 1 1 0
|
| 34 |
+
1 13 1 0
|
| 35 |
+
2 14 1 0
|
| 36 |
+
4 15 1 0
|
| 37 |
+
6 16 1 0
|
| 38 |
+
12 17 1 0
|
| 39 |
+
M CHG 2 7 1 9 -1
|
| 40 |
+
M END
|
structures_3d/AFPHTEQTJZKQAQ-UHFFFAOYSA-N.xyz
ADDED
|
@@ -0,0 +1,19 @@
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|
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|
|
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|
|
| 1 |
+
17
|
| 2 |
+
|
| 3 |
+
C -0.593770 -1.494606 1.051838
|
| 4 |
+
C 0.716070 -1.057523 0.838298
|
| 5 |
+
C 0.967018 0.063265 0.033451
|
| 6 |
+
C -0.100187 0.749346 -0.560294
|
| 7 |
+
C -1.410599 0.304545 -0.341118
|
| 8 |
+
C -1.661639 -0.815962 0.463515
|
| 9 |
+
N -2.534720 1.018552 -0.960151
|
| 10 |
+
O -3.677610 0.592684 -0.741089
|
| 11 |
+
O -2.274464 2.003690 -1.664265
|
| 12 |
+
C 2.343205 0.556616 -0.216046
|
| 13 |
+
O 2.638053 1.518213 -0.900004
|
| 14 |
+
O 3.281856 -0.178705 0.403342
|
| 15 |
+
H -0.780082 -2.365199 1.677731
|
| 16 |
+
H 1.536830 -1.599047 1.305155
|
| 17 |
+
H 0.100276 1.619313 -1.184555
|
| 18 |
+
H -2.675945 -1.169861 0.640242
|
| 19 |
+
H 4.125709 0.254679 0.153950
|
structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.pdb
ADDED
|
@@ -0,0 +1,38 @@
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
HETATM 1 C1 UNL 1 1.321 -0.015 0.404 1.00 0.00 C
|
| 2 |
+
HETATM 2 C2 UNL 1 2.317 0.967 0.493 1.00 0.00 C
|
| 3 |
+
HETATM 3 C3 UNL 1 3.650 0.647 0.228 1.00 0.00 C
|
| 4 |
+
HETATM 4 C4 UNL 1 3.998 -0.653 -0.132 1.00 0.00 C
|
| 5 |
+
HETATM 5 C5 UNL 1 3.014 -1.635 -0.230 1.00 0.00 C
|
| 6 |
+
HETATM 6 C6 UNL 1 1.681 -1.318 0.034 1.00 0.00 C
|
| 7 |
+
HETATM 7 C7 UNL 1 -0.124 0.328 0.674 1.00 0.00 C
|
| 8 |
+
HETATM 8 C8 UNL 1 -0.881 0.637 -0.620 1.00 0.00 C
|
| 9 |
+
HETATM 9 C9 UNL 1 -2.316 1.124 -0.383 1.00 0.00 C
|
| 10 |
+
HETATM 10 C10 UNL 1 -3.224 0.151 0.371 1.00 0.00 C
|
| 11 |
+
HETATM 11 N1 UNL 1 -3.326 -1.135 -0.305 1.00 0.00 N
|
| 12 |
+
HETATM 12 H1 UNL 1 2.059 1.987 0.768 1.00 0.00 H
|
| 13 |
+
HETATM 13 H2 UNL 1 4.416 1.414 0.301 1.00 0.00 H
|
| 14 |
+
HETATM 14 H3 UNL 1 5.036 -0.901 -0.339 1.00 0.00 H
|
| 15 |
+
HETATM 15 H4 UNL 1 3.284 -2.649 -0.515 1.00 0.00 H
|
| 16 |
+
HETATM 16 H5 UNL 1 0.921 -2.091 -0.051 1.00 0.00 H
|
| 17 |
+
HETATM 17 H6 UNL 1 -0.175 1.188 1.354 1.00 0.00 H
|
| 18 |
+
HETATM 18 H7 UNL 1 -0.588 -0.509 1.207 1.00 0.00 H
|
| 19 |
+
HETATM 19 H8 UNL 1 -0.347 1.417 -1.178 1.00 0.00 H
|
| 20 |
+
HETATM 20 H9 UNL 1 -0.890 -0.247 -1.270 1.00 0.00 H
|
| 21 |
+
HETATM 21 H10 UNL 1 -2.283 2.070 0.172 1.00 0.00 H
|
| 22 |
+
HETATM 22 H11 UNL 1 -2.766 1.355 -1.357 1.00 0.00 H
|
| 23 |
+
HETATM 23 H12 UNL 1 -2.858 -0.003 1.391 1.00 0.00 H
|
| 24 |
+
HETATM 24 H13 UNL 1 -4.224 0.591 0.455 1.00 0.00 H
|
| 25 |
+
HETATM 25 H14 UNL 1 -4.003 -1.721 0.182 1.00 0.00 H
|
| 26 |
+
HETATM 26 H15 UNL 1 -3.691 -1.000 -1.247 1.00 0.00 H
|
| 27 |
+
CONECT 1 2 2 6 7
|
| 28 |
+
CONECT 2 3 12
|
| 29 |
+
CONECT 3 4 4 13
|
| 30 |
+
CONECT 4 5 14
|
| 31 |
+
CONECT 5 6 6 15
|
| 32 |
+
CONECT 6 16
|
| 33 |
+
CONECT 7 8 17 18
|
| 34 |
+
CONECT 8 9 19 20
|
| 35 |
+
CONECT 9 10 21 22
|
| 36 |
+
CONECT 10 11 23 24
|
| 37 |
+
CONECT 11 25 26
|
| 38 |
+
END
|
structures_3d/AGNFWIZBEATIAK-UHFFFAOYSA-N.sdf
ADDED
|
@@ -0,0 +1,57 @@
|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
| 1 |
+
|
| 2 |
+
RDKit 3D
|
| 3 |
+
|
| 4 |
+
26 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.3212 -0.0148 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 6 |
+
2.3168 0.9668 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 7 |
+
3.6496 0.6474 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 8 |
+
3.9982 -0.6531 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 9 |
+
3.0144 -1.6353 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 10 |
+
1.6814 -1.3178 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 11 |
+
-0.1236 0.3282 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 12 |
+
-0.8812 0.6368 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 13 |
+
-2.3156 1.1244 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 14 |
+
-3.2241 0.1514 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
|
| 15 |
+
-3.3263 -1.1350 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
|
| 16 |
+
2.0590 1.9866 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 17 |
+
4.4159 1.4144 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 18 |
+
5.0358 -0.9007 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 19 |
+
3.2837 -2.6489 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 20 |
+
0.9208 -2.0913 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 21 |
+
-0.1746 1.1877 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 22 |
+
-0.5885 -0.5094 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 23 |
+
-0.3470 1.4167 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 24 |
+
-0.8898 -0.2467 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 25 |
+
-2.2829 2.0704 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 26 |
+
-2.7664 1.3551 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 27 |
+
-2.8582 -0.0028 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 28 |
+
-4.2244 0.5909 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 29 |
+
-4.0030 -1.7214 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 30 |
+
-3.6913 -0.9997 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
|
| 31 |
+
1 2 2 0
|
| 32 |
+
2 3 1 0
|
| 33 |
+
3 4 2 0
|
| 34 |
+
4 5 1 0
|
| 35 |
+
5 6 2 0
|
| 36 |
+
1 7 1 0
|
| 37 |
+
7 8 1 0
|
| 38 |
+
8 9 1 0
|
| 39 |
+
9 10 1 0
|
| 40 |
+
10 11 1 0
|
| 41 |
+
6 1 1 0
|
| 42 |
+
2 12 1 0
|
| 43 |
+
3 13 1 0
|
| 44 |
+
4 14 1 0
|
| 45 |
+
5 15 1 0
|
| 46 |
+
6 16 1 0
|
| 47 |
+
7 17 1 0
|
| 48 |
+
7 18 1 0
|
| 49 |
+
8 19 1 0
|
| 50 |
+
8 20 1 0
|
| 51 |
+
9 21 1 0
|
| 52 |
+
9 22 1 0
|
| 53 |
+
10 23 1 0
|
| 54 |
+
10 24 1 0
|
| 55 |
+
11 25 1 0
|
| 56 |
+
11 26 1 0
|
| 57 |
+
M END
|