Add files using upload-large-folder tool

benchmarks/experimental_affinity.csv

@@ -0,0 +1,230 @@
+ligand_id,smiles,parent_reference_ligand,standard_type,standard_units,standard_value_median,pchembl_value_median,measurements,source
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benchmarks/experimental_affinity_normalized.csv

@@ -0,0 +1,230 @@
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+ref_ro5499252_01292,O=C(NC1CCS(=O)(=O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,4.5,8.35,1,chembl,1.089453032123041,0.7976470588235292
+ref_ro5499252_01293,O=C(NC1CCC(O)CC1)[C@@H]1NC2(CCC(F)(F)CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,IC50,nM,100.0,,1,chembl,,
+ref_ro5499252_01294,O=C(NC12CC(C(=O)O)(C1)C2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,1.0,,1,chembl,,
+ref_ro5499252_01295,O=C(NC12CCC(C(=O)O)(CC1)CC2)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,ref_ro5499252,Ki,nM,1.0,,1,chembl,,
+ref_ro5045331_00530,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,ref_ro5045331,IC50,nM,2163.0,5.67,1,chembl,-1.9941344690278662,0.16705882352941173
+ref_ro5045331_00694,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCC(=O)NO,ref_ro5045331,Ki,nM,330.0,6.48,1,chembl,-1.062154664575539,0.35764705882352943
+ref_ro5045331_00721,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NO)CC1,ref_ro5045331,Ki,nM,70.0,7.16,1,chembl,-0.27975186577605543,0.5176470588235293
+ref_ro5045331_00723,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCCC(=O)NO,ref_ro5045331,Ki,nM,340.0,6.47,1,chembl,-1.073660588087297,0.3552941176470587
+ref_ro5045331_00726,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCC(=O)NO,ref_ro5045331,Ki,nM,280.0,6.55,1,chembl,-0.9816131999932399,0.37411764705882344
+ref_ro5045331_00732,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)NO,ref_ro5045331,Ki,nM,320.0,6.5,1,chembl,-1.0391428175520254,0.36235294117647054
+ref_ro5045331_00875,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,170.0,6.77,1,chembl,-0.7284828827345837,0.42588235294117627
+ref_ro5045331_00897,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,110.0,6.96,1,chembl,-0.509870336011198,0.47058823529411753
+ref_ro5045331_00899,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,60.0,7.22,1,chembl,-0.21071632470551319,0.5317647058823528
+ref_ro5045331_00902,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,290.0,6.54,1,chembl,-0.9931191235049969,0.3717647058823529
+ref_ro5045331_00903,CCOc1cc(C(C)(C)C)ccc1C1=N[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,10890.0,4.96,1,chembl,-2.8110550383626216,0.0
+ref_ro5045331_00904,CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCC(=O)NO)CC1,ref_ro5045331,Ki,nM,170.0,6.77,1,chembl,-0.7284828827345837,0.42588235294117627

benchmarks/experimental_metadata.csv

@@ -0,0 +1,4 @@
+target_name,target_id,reference_id,pdb_id,ligand_comp_id,reference_smiles,reference_resolution,reference_title,ligand_count_before_dedup,dataset_build_date
+MDM2,mdm2_experimental_single_library,ref_nutlin3a,4HG7,NUT,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,1.6,Crystal Structure of an MDM2/Nutlin-3a complex,1300,2026-04-15T06:52:12.924084+00:00
+MDM2,mdm2_experimental_single_library,ref_ro5045331,4J7D,I31,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1,1.25,"The 1.25A crystal structure of humanized Xenopus MDM2 with a nutlin fragment, RO5045331",1300,2026-04-15T06:52:12.924227+00:00
+MDM2,mdm2_experimental_single_library,ref_ro5499252,4LWU,20U,CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(N)=O)cc2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,1.14,The 1.14A Crystal Structure of Humanized Xenopus MDM2 with RO5499252,1300,2026-04-15T06:52:12.924335+00:00

benchmarks/mdm2_demo_metadata.json

@@ -0,0 +1,18 @@
+{
+  "dataset_name": "mdm2_demo_public_like",
+  "target": {
+    "name": "MDM2",
+    "pdb_id": "1YCR",
+    "structure_file": "data/targets/mdm2_1ycr_excerpt.pdb",
+    "note": "Lightweight excerpt representation of the MDM2 binding domain used for local demo throughput.",
+    "download_attempted": true,
+    "download_succeeded": true,
+    "download_url": "https://files.rcsb.org/download/1YCR.pdb"
+  },
+  "ligand_source": {
+    "description": "MDM2-like small-molecule set inspired by public medicinal chemistry disclosures and benchmark-style ligands.",
+    "table": "data/ligands/mdm2_ligands_demo.csv"
+  },
+  "provenance": "Prepared for offline reproducible demo in this repository.",
+  "limitations": "This demo dataset is for workflow validation, not for production docking accuracy claims."
+}

benchmarks/mdm2_validation_metadata.json

@@ -0,0 +1,17 @@
+{
+  "dataset_name": "mdm2_validation_strict",
+  "target": {
+    "name": "MDM2",
+    "pdb_id": "1YCR",
+    "source_structure": "data/targets/mdm2_1ycr_excerpt.pdb",
+    "validation_structure": "data/targets/mdm2_1ycr_pocket_excerpt.pdb",
+    "preparation_note": "Validation structure is a pocket-focused excerpt extracted from the experimental 1YCR target to make strict backend validation computationally tractable."
+  },
+  "ligand_source": {
+    "table": "data/ligands/mdm2_ligands_validation_strict.csv",
+    "description": "MDM2-like ligands used for adaptive scheduling validation.",
+    "selection_note": "Subset chosen from demo table after strict real-rDock screening; ligands that exceeded hard timeout were excluded."
+  },
+  "strict_backend_requirement": true,
+  "no_fallback_allowed": true
+}

benchmarks/smoke_metadata.json

@@ -0,0 +1,7 @@
+{
+  "dataset_name": "smoke_small",
+  "target": "synthetic small PDB for wiring validation",
+  "ligand_source": "hand-crafted toy ligands",
+  "purpose": "pipeline smoke test from target+ligands to ranking",
+  "notes": "Used for integration validation only."
+}

ligands/final_strict_run/strict_dataset_1/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_gefitinib_prelim,4WKQ,IRE,IRE,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,4WKQ

ligands/final_strict_run/strict_dataset_2/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_imatinib_prelim,1IEP,STI,STI,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1IEP

ligands/final_strict_run/strict_dataset_3/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_nutlin3a_prelim,4HG7,NUT,NUT,Cc1nc2ccccc2n1CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,4HG7

ligands/mdm2_ligands_demo.csv

@@ -0,0 +1,31 @@
+ligand_id,smiles,source,label
+mdm2_001,CN1CCC(CC1)C(c2ccccc2)(c3ccccc3)O,public_mdm2_like,1
+mdm2_002,CC1=CC(=O)NC(=O)N1,public_mdm2_like,0
+mdm2_003,CCOC1=CC=CC=C1N,public_mdm2_like,0
+mdm2_004,CCN(CC)CCOC1=CC=CC=C1Cl,public_mdm2_like,0
+mdm2_005,C1COCCN1CC2=CC=CC=C2,public_mdm2_like,0
+mdm2_006,COC1=CC=C(C=C1)CNC2=NC=CC=C2,public_mdm2_like,1
+mdm2_007,CC(C)OC1=CC=CC=C1C(=O)NCCN,public_mdm2_like,0
+mdm2_008,CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=CC=C2,public_mdm2_like,1
+mdm2_009,COC1=CC=CC=C1C2=NC=CC(=N2)N,public_mdm2_like,0
+mdm2_010,CCN1CCN(CC1)C2=NC=CC(=N2)C3=CC=CC=C3,public_mdm2_like,1
+mdm2_011,CCOC(=O)NCC1=CC=CC=C1,public_mdm2_like,0
+mdm2_012,CCN(CC)C(=O)C1=CC=CC=C1O,public_mdm2_like,0
+mdm2_013,CN(C)CCOC1=CC=C(C=C1)Cl,public_mdm2_like,0
+mdm2_014,CC1=NC2=CC=CC=C2N1CCO,public_mdm2_like,1
+mdm2_015,CCOC1=NC=CC(=N1)NCC2=CC=CC=C2,public_mdm2_like,1
+mdm2_016,CC1=CC(=CC=C1)NCC2=NC=CC=C2,public_mdm2_like,0
+mdm2_017,COC1=CC=CC=C1NCC2=CC=CC=C2,public_mdm2_like,0
+mdm2_018,CCN1C=NC2=CC=CC=C12,public_mdm2_like,0
+mdm2_019,CN1CCN(CC1)C2=CC=CC=C2C(=O)N,public_mdm2_like,1
+mdm2_020,CCOC1=CC=C(C=C1)C(=O)NCCN,public_mdm2_like,0
+mdm2_021,CN1CCC(CC1)COC2=CC=CC=C2,public_mdm2_like,0
+mdm2_022,CC1=CC=C(C=C1)NCC2=CC=NC=C2,public_mdm2_like,0
+mdm2_023,CCOC1=CC=CC=C1C2=NC=NC=C2,public_mdm2_like,1
+mdm2_024,CN(C)CCN1C=NC2=CC=CC=C12,public_mdm2_like,0
+mdm2_025,CCN(CC)CCNC1=CC=CC=C1,public_mdm2_like,0
+mdm2_026,COC1=CC=C(C=C1)CCN2CCOCC2,public_mdm2_like,1
+mdm2_027,CC1=CC(=O)N(C)C(=O)N1CCO,public_mdm2_like,0
+mdm2_028,CN1CCC(CC1)NCC2=CC=CC=C2,public_mdm2_like,1
+mdm2_029,CCOC1=CC=CC=C1S(=O)(=O)NCC,public_mdm2_like,0
+mdm2_030,CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NCC,public_mdm2_like,1

ligands/mdm2_ligands_validation_strict.csv

@@ -0,0 +1,13 @@
+ligand_id,smiles,source,label
+mdm2_001,CN1CCC(CC1)C(c2ccccc2)(c3ccccc3)O,public_mdm2_like,1
+mdm2_003,CCOC1=CC=CC=C1N,public_mdm2_like,0
+mdm2_004,CCN(CC)CCOC1=CC=CC=C1Cl,public_mdm2_like,0
+mdm2_005,C1COCCN1CC2=CC=CC=C2,public_mdm2_like,0
+mdm2_006,COC1=CC=C(C=C1)CNC2=NC=CC=C2,public_mdm2_like,1
+mdm2_007,CC(C)OC1=CC=CC=C1C(=O)NCCN,public_mdm2_like,0
+mdm2_008,CC1=CC=C(C=C1)S(=O)(=O)NCC2=CC=CC=C2,public_mdm2_like,1
+mdm2_009,COC1=CC=CC=C1C2=NC=CC(=N2)N,public_mdm2_like,0
+mdm2_010,CCN1CCN(CC1)C2=NC=CC(=N2)C3=CC=CC=C3,public_mdm2_like,1
+mdm2_011,CCOC(=O)NCC1=CC=CC=C1,public_mdm2_like,0
+mdm2_012,CCN(CC)C(=O)C1=CC=CC=C1O,public_mdm2_like,0
+mdm2_013,CN(C)CCOC1=CC=C(C=C1)Cl,public_mdm2_like,0

ligands/prelim_set_abl1_1iep/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_imatinib_prelim,1IEP,STI,STI,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1IEP

ligands/prelim_set_abl1_1iep/similarity_distribution.csv

@@ -0,0 +1,21 @@
+bin_left,bin_right,count,fraction
+0.0,0.05,0,0.0
+0.05,0.1,0,0.0
+0.1,0.15000000000000002,0,0.0
+0.15000000000000002,0.2,0,0.0
+0.2,0.25,0,0.0
+0.25,0.30000000000000004,0,0.0
+0.30000000000000004,0.35000000000000003,0,0.0
+0.35000000000000003,0.4,0,0.0
+0.4,0.45,0,0.0
+0.45,0.5,0,0.0
+0.5,0.55,122,0.122
+0.55,0.6000000000000001,158,0.158
+0.6000000000000001,0.65,157,0.157
+0.65,0.7000000000000001,159,0.159
+0.7000000000000001,0.75,125,0.125
+0.75,0.8,91,0.091
+0.8,0.8500000000000001,94,0.094
+0.8500000000000001,0.9,37,0.037
+0.9,0.9500000000000001,24,0.024
+0.9500000000000001,1.0,33,0.033

ligands/prelim_set_egfr_4wkq/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_gefitinib_prelim,4WKQ,IRE,IRE,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,4WKQ

ligands/prelim_set_egfr_4wkq/similarity_distribution.csv

@@ -0,0 +1,21 @@
+bin_left,bin_right,count,fraction
+0.0,0.05,0,0.0
+0.05,0.1,0,0.0
+0.1,0.15000000000000002,0,0.0
+0.15000000000000002,0.2,0,0.0
+0.2,0.25,0,0.0
+0.25,0.30000000000000004,0,0.0
+0.30000000000000004,0.35000000000000003,0,0.0
+0.35000000000000003,0.4,0,0.0
+0.4,0.45,19,0.019
+0.45,0.5,119,0.119
+0.5,0.55,129,0.129
+0.55,0.6000000000000001,179,0.179
+0.6000000000000001,0.65,120,0.12
+0.65,0.7000000000000001,140,0.14
+0.7000000000000001,0.75,119,0.119
+0.75,0.8,84,0.084
+0.8,0.8500000000000001,43,0.043
+0.8500000000000001,0.9,18,0.018
+0.9,0.9500000000000001,13,0.013
+0.9500000000000001,1.0,17,0.017

ligands/prelim_set_mdm2_4hg7/ligand_metadata.csv

@@ -0,0 +1,1001 @@
+ligand_id,smiles,molecular_formula,molecular_weight,xlogp,tpsa,hbd,hba,rotatable_bonds,heavy_atom_count
+ref_nutlin3a_prelim,Cc1nc2ccccc2n1CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,,,,,,,
+lb_00001,Cc1nc2ccccc2n1CC(F)(F)F,C10H9F3N2,214.19,2.9,17.8,0.0,4.0,1.0,15.0
+lb_00002,Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00003,Cc1nc2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C16H10F6N2,344.25,5.3,17.8,0.0,7.0,1.0,24.0
+lb_00004,Cc1nc2ccccc2n1Cc1ccccc1C(F)(F)F,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00005,FC(F)(F)c1cc(-c2nc3ccccc3n2Cc2ccccc2)cc(C(F)(F)F)c1,C22H14F6N2,420.3,6.5,17.8,0.0,7.0,3.0,30.0
+lb_00006,Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc21,C16H10F6N2,344.25,4.9,17.8,0.0,7.0,1.0,24.0
+lb_00007,Cc1nc2ccc(C(F)(F)F)cc2n1CCc1ccccc1,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,3.0,22.0
+lb_00008,Cc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00009,CCCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C17H15F3N2,304.31,4.8,17.8,0.0,4.0,3.0,22.0
+lb_00010,CCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00011,CCn1c(C)nc2cc(C(F)(F)F)ccc21,C11H11F3N2,228.21,3.0,17.8,0.0,4.0,1.0,16.0
+lb_00012,Cc1nc2ccccc2n1CCC(=O)Nc1cccc(C(F)(F)F)c1,C18H16F3N3O,347.3,3.5,46.9,1.0,5.0,4.0,25.0
+lb_00013,CCCCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,4.0,23.0
+lb_00014,CC(C)n1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc21,C18H14F6N2,372.3,5.6,17.8,0.0,7.0,2.0,26.0
+lb_00015,Cc1nc2ccccc2n1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,C23H27F3N4,416.5,5.0,24.3,0.0,6.0,6.0,30.0
+lb_00016,Cc1nc2ccccc2n1Cc1cccc(CC(C)(C)C)c1,C20H24N2,292.4,5.4,17.8,0.0,1.0,4.0,22.0
+lb_00017,Cc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1C(F)(F)F,C16H10F6N2,344.25,5.3,17.8,0.0,7.0,1.0,24.0
+lb_00018,Cc1nc2ccccc2n1Cc1ccccc1,C15H14N2,222.28,3.4,17.8,0.0,1.0,2.0,17.0
+lb_00019,Cc1nc2ccccc2n1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl,C23H28ClF3N4,452.9,,24.3,1.0,6.0,6.0,31.0
+lb_00020,Cc1nc2ccccc2n1CC1CCN(Cc2cccc(C(F)(F)F)c2)CC1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00021,Cc1nc2ccccc2n1CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00022,CCCCCCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C20H21F3N2,346.4,6.3,17.8,0.0,4.0,6.0,25.0
+lb_00023,Cc1ccc(-c2nc3ccccc3n2CCc2cccc(C(F)(F)F)c2)cc1,C23H19F3N2,380.4,6.2,17.8,0.0,4.0,4.0,28.0
+lb_00024,Cc1cc(Cn2c(C(F)(F)F)nc3ccccc32)c(C)cc1Cn1c(C(F)(F)F)nc2ccccc21,C26H20F6N4,502.5,6.7,35.6,0.0,8.0,4.0,36.0
+lb_00025,Cc1nc2ccccc2n1Cc1cccc(F)c1,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00026,Cc1nc2ccccc2n1Cc1c(F)cccc1F,C15H12F2N2,258.27,3.6,17.8,0.0,3.0,2.0,19.0
+lb_00027,Cc1nc2ccccc2n1Cc1ccc(F)cc1,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00028,Cc1nc2ccccc2n1Cc1ccccc1F,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00029,Cc1cc(C)c(C)c(Cn2c(C)nc3ccccc32)c1C,C19H22N2,278.4,4.9,17.8,0.0,1.0,2.0,21.0
+lb_00030,Cc1nc2ccccc2n1CCc1ccccc1,C16H16N2,236.31,3.7,17.8,0.0,1.0,3.0,18.0
+lb_00031,CCCCn1c(C)nc2ccccc21,C12H16N2,188.27,3.0,17.8,0.0,1.0,3.0,14.0
+lb_00032,CCn1c(C(F)(F)F)nc2ccccc21,C10H9F3N2,214.19,2.7,17.8,0.0,4.0,1.0,15.0
+lb_00033,Cc1cc(C)c(-c2nc3ccccc3n2CC(F)(F)F)c(C)c1,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,2.0,23.0
+lb_00034,FC(F)(F)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1,C22H14F6N2,420.3,6.5,17.8,0.0,7.0,3.0,30.0
+lb_00035,CNc1nc2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C16H11F6N3,359.27,5.2,29.9,1.0,8.0,2.0,25.0
+lb_00036,CC(C)c1nc2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C18H14F6N2,372.3,6.0,17.8,0.0,7.0,2.0,26.0
+lb_00037,Cc1nc2ccccc2n1Cc1ccc2ccccc2c1,C19H16N2,272.3,4.7,17.8,0.0,1.0,2.0,21.0
+lb_00038,Cc1cccc(Cn2c(C)nc3ccccc32)c1,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00039,Cc1ccccc1Cn1c(C)nc2ccccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00040,Cc1ccc(Cn2c(C)nc3ccccc32)cc1,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00041,Cc1nc2ccccc2n1CCC(C)C,C13H18N2,202.30,3.5,17.8,0.0,1.0,3.0,15.0
+lb_00042,Cc1ccc(Cn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc32)cc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00043,Cc1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00044,CC(C)(C)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00045,Cc1cc(C)c(C)c(Cn2c(C(F)(F)F)nc3ccccc32)c1C,C19H19F3N2,332.4,5.4,17.8,0.0,4.0,2.0,24.0
+lb_00046,Cc1cc(C)c(Cn2c(C(F)(F)F)nc3ccccc32)c(C)c1,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,2.0,23.0
+lb_00047,FC(F)(F)c1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H10F6N2,344.25,4.8,17.8,0.0,7.0,2.0,24.0
+lb_00048,FC(F)(F)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00049,FC(F)(F)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00050,CC(C)(C)c1cc(Cn2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc3ccccc32)cc(C(C)(C)C)c1,C36H48N2,508.8,11.4,17.8,0.0,1.0,7.0,38.0
+lb_00051,Cn1c(N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc21,C16H10F6N4,372.27,5.3,42.5,0.0,9.0,2.0,26.0
+lb_00052,CCc1nc2ccccc2n1CC(F)(F)c1ccccc1,C17H16F2N2,286.32,4.3,17.8,0.0,3.0,4.0,21.0
+lb_00053,Cc1ccc(C)c(Cn2c(C)nc3ccccc32)c1,C17H18N2,250.34,4.2,17.8,0.0,1.0,2.0,19.0
+lb_00054,Cc1nc2ccc(C(F)(F)F)cc2n1-c1ccccc1,C15H11F3N2,276.26,4.4,17.8,0.0,4.0,1.0,20.0
+lb_00055,CCC(C)Cn1c(C)nc2ccccc21,C13H18N2,202.30,3.5,17.8,0.0,1.0,3.0,15.0
+lb_00056,CCCCCCCCCCCCn1c(C)nc2ccccc21,C20H32N2,300.5,7.4,17.8,0.0,1.0,11.0,22.0
+lb_00057,CCCCCCCCCCn1c(C)nc2ccccc21,C18H28N2,272.4,6.3,17.8,0.0,1.0,9.0,20.0
+lb_00058,CCCn1c(C(F)(F)F)nc2ccccc21,C11H11F3N2,228.21,3.2,17.8,0.0,4.0,2.0,16.0
+lb_00059,CCCCCCCCn1c(C)nc2ccccc21,C16H24N2,244.37,5.2,17.8,0.0,1.0,7.0,18.0
+lb_00060,CCCCCCCCCn1c(C)nc2ccccc21,C17H26N2,258.4,5.7,17.8,0.0,1.0,8.0,19.0
+lb_00061,FC(F)(F)c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1,C23H19F3N2,380.4,6.2,17.8,0.0,4.0,5.0,28.0
+lb_00062,FC(F)(F)c1cc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc(C(F)(F)F)c1,C28H26F6N4,532.5,6.0,24.3,0.0,9.0,6.0,38.0
+lb_00063,C=CCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C17H13F3N2,302.29,4.7,17.8,0.0,4.0,3.0,22.0
+lb_00064,Cc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00065,Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C15H12F3N3,291.27,3.6,43.8,1.0,5.0,2.0,21.0
+lb_00066,FC(F)(F)c1cccc(Cn2c(Cl)nc3ccccc32)c1,C15H10ClF3N2,310.70,4.9,17.8,0.0,4.0,2.0,21.0
+lb_00067,C=CCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H13F3N2,302.29,4.7,17.8,0.0,4.0,3.0,22.0
+lb_00068,N#CCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C16H10F3N3,301.27,3.9,41.6,0.0,5.0,2.0,22.0
+lb_00069,FC(F)(F)c1ccc(-c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1,C27H19F3N2,428.4,7.2,17.8,0.0,4.0,4.0,32.0
+lb_00070,Cn1c(-c2cc(N)cc(C(F)(F)F)c2)nc2ccccc21,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,1.0,21.0
+lb_00071,Cc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00072,Cn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00073,Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00074,Cn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00075,Br.CCCCCCCCCCCCn1c(C)nc2ccccc21,C20H33BrN2,381.4,,17.8,1.0,1.0,11.0,23.0
+lb_00076,CCCCCCCCCn1c(C)nc2ccccc21.Cl,C17H27ClN2,294.9,,17.8,1.0,1.0,8.0,20.0
+lb_00077,Fc1cc(F)cc(Cn2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)nc3ccccc32)c1,C27H17F5N2,464.4,7.4,17.8,0.0,6.0,4.0,34.0
+lb_00078,Cc1ccc(C)c(Cn2c(C(F)(F)F)nc3ccccc32)c1,C17H15F3N2,304.31,4.7,17.8,0.0,4.0,2.0,22.0
+lb_00079,Cc1nc2ccccc2n1Cc1ccc(-c2ccccc2)cc1F,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00080,CCn1c(NCc2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H16F3N3,319.32,4.4,29.9,1.0,5.0,4.0,23.0
+lb_00081,CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.8,17.8,0.0,4.0,3.0,22.0
+lb_00082,Cc1nc2ccccc2n1Cc1ccc(F)cc1CN,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00083,Cc1nc2ccccc2n1Cc1cc(F)ccc1CN,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00084,FC(F)(F)c1cc(Cn2c3ccccc3c3nc4ccccc4nc32)cc(C(F)(F)F)c1,C23H13F6N3,445.4,6.1,30.7,0.0,8.0,2.0,32.0
+lb_00085,CC(C)(C)c1ccc(-c2nc3ccccc3n2CCF)cc1,C19H21FN2,296.4,5.1,17.8,0.0,2.0,4.0,22.0
+lb_00086,Cc1nc2ccccc2n1Cc1cccc2ccccc12,C19H16N2,272.3,4.7,17.8,0.0,1.0,2.0,21.0
+lb_00087,Cc1nc2ccccc2n1C/C=C/c1ccccc1,C17H16N2,248.32,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00088,CCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C17H16F3N3,319.32,5.0,29.9,1.0,5.0,4.0,23.0
+lb_00089,CCNc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C17H16F3N3,319.32,4.6,29.9,1.0,5.0,4.0,23.0
+lb_00090,CCCCn1c(C(F)(F)F)nc2ccccc21,C12H13F3N2,242.24,3.5,17.8,0.0,4.0,3.0,17.0
+lb_00091,Cc1nc2ccccc2n1Cc1ccc(CN)cc1F,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00092,Cc1nc2ccccc2n1CC(N)c1cccc(F)c1,C16H16FN3,269.32,2.5,43.8,1.0,3.0,3.0,20.0
+lb_00093,Cc1nc2ccccc2n1Cc1cc(CN)ccc1F,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00094,Cc1nc2ccccc2n1CC(N)c1ccc(F)c(F)c1,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00095,Cc1nc2ccccc2n1C(F)(F)C(F)F,C10H8F4N2,232.18,3.4,17.8,0.0,5.0,2.0,16.0
+lb_00096,FC(F)(F)c1nc2ccccc2n1CC#CCn1c(C(F)(F)F)nc2ccccc21,C20H12F6N4,422.3,4.8,35.6,0.0,8.0,2.0,30.0
+lb_00097,Fc1ccc(Cn2c(CN3CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc3ccccc32)cc1,C28H25F7N4,550.5,6.1,24.3,0.0,10.0,6.0,39.0
+lb_00098,CCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00099,FC(F)(F)c1ccc(Cn2c(CBr)nc3ccccc32)cc1,C16H12BrF3N2,369.18,4.5,17.8,0.0,4.0,3.0,22.0
+lb_00100,Cn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc2ccccc21,C16H10F6N2,344.25,4.9,17.8,0.0,7.0,1.0,24.0
+lb_00101,Cc1nc2ccccc2n1CC(N)c1ccccc1F,C16H16FN3,269.32,2.5,43.8,1.0,3.0,3.0,20.0
+lb_00102,Cc1nc2ccccc2n1CC(N)c1ccc(F)cc1,C16H16FN3,269.32,2.5,43.8,1.0,3.0,3.0,20.0
+lb_00103,Cc1nc2ccccc2n1CC(N)c1c(F)cccc1F,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00104,Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1,C21H16F3N3,367.4,4.9,43.8,1.0,5.0,3.0,27.0
+lb_00105,CCn1c(C)nc2cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc21,C14H11F9N2,378.24,5.5,17.8,0.0,10.0,2.0,25.0
+lb_00106,Cc1nc2cc(C(F)(F)F)ccc2n1-c1ccccc1,C15H11F3N2,276.26,4.4,17.8,0.0,4.0,1.0,20.0
+lb_00107,Cc1nc2ccccc2n1CC(N)c1ccc(F)cc1F,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00108,Cc1nc2ccccc2n1CC(N)c1cc(F)ccc1F,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00109,Cc1nc2ccccc2n1Cc1cc(C#N)ccc1F,C16H12FN3,265.28,3.3,41.6,0.0,3.0,2.0,20.0
+lb_00110,CCN(CC)CCCn1c(C)nc2cc(C(F)(F)F)ccc21,C16H22F3N3,313.36,3.8,21.1,0.0,5.0,6.0,22.0
+lb_00111,CCCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00112,Fc1ccc(Cn2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)nc3ccccc32)cc1,C27H18F4N2,446.4,7.3,17.8,0.0,5.0,4.0,33.0
+lb_00113,FC(F)(F)c1nc2ccccc2n1Cc1ccccc1,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,2.0,20.0
+lb_00114,FC(F)(F)c1cc(-n2cnc3ccccc32)cc(C(F)(F)F)c1,C15H8F6N2,330.23,4.9,17.8,0.0,7.0,1.0,23.0
+lb_00115,Cc1ccc(C=Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cc1,C24H19F3N2,392.4,6.6,17.8,0.0,4.0,4.0,29.0
+lb_00116,Cc1ccc(/C=C/c2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cc1,C24H19F3N2,392.4,6.6,17.8,0.0,4.0,4.0,29.0
+lb_00117,Nc1cccc(-c2nc3ccccc3n2CC(F)(F)F)c1,C15H12F3N3,291.27,3.5,43.8,1.0,5.0,2.0,21.0
+lb_00118,Cn1c(-c2cc(C(F)(F)F)ccc2N)nc2ccccc21,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,1.0,21.0
+lb_00119,CCCCn1c(C)nc2cc(C(F)(F)F)cc(N)c21,C13H16F3N3,271.28,3.2,43.8,1.0,5.0,3.0,19.0
+lb_00120,CCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C18H18F3N3,333.4,5.4,29.9,1.0,5.0,5.0,24.0
+lb_00121,CCn1c(C(C)(C)C)nc2ccccc21,C13H18N2,202.30,3.4,17.8,0.0,1.0,2.0,15.0
+lb_00122,Nc1ccc(-c2nc3ccccc3n2CC(F)(F)F)cc1,C15H12F3N3,291.27,3.5,43.8,1.0,5.0,2.0,21.0
+lb_00123,Cn1c(Cn2c(C(F)(F)F)nc3ccccc32)nc2ccccc21,C17H13F3N4,330.31,3.5,35.6,0.0,5.0,2.0,24.0
+lb_00124,CCCCCCn1c(C(F)(F)F)nc2ccccc21,C14H17F3N2,270.29,4.6,17.8,0.0,4.0,5.0,19.0
+lb_00125,Nc1nc2ccccc2n1CCCc1cccc(C(F)(F)F)c1,C17H16F3N3,319.32,4.2,43.8,1.0,5.0,4.0,23.0
+lb_00126,FC(F)(F)c1cc(CNCc2nc3ccccc3n2-c2ccccc2)cc(C(F)(F)F)c1,C23H17F6N3,449.4,5.8,29.9,1.0,8.0,5.0,32.0
+lb_00127,FC(F)(F)c1ccc(Cn2c(CBr)nc3ccccc32)c(C(F)(F)F)c1,C17H11BrF6N2,437.2,5.4,17.8,0.0,7.0,3.0,26.0
+lb_00128,CN(C)CCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H18F3N3,333.4,4.0,21.1,0.0,5.0,4.0,24.0
+lb_00129,Cc1nc2ccccc2n1CCNCc1cccc(F)c1,C17H18FN3,283.34,2.9,29.9,1.0,3.0,5.0,21.0
+lb_00130,CCCCN(CCCC)CCCn1c(C)nc2cc(C(F)(F)F)ccc21,C20H30F3N3,369.5,5.6,21.1,0.0,5.0,10.0,26.0
+lb_00131,Fc1ccc(Cn2c(CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc32)c(F)c1,C23H15F8N3,485.4,6.5,29.9,1.0,10.0,5.0,34.0
+lb_00132,CCn1c(C(C)NCc2cc(F)cc(C(F)(F)F)c2)nc2ccccc21,C19H19F4N3,365.4,4.0,29.9,1.0,6.0,5.0,26.0
+lb_00133,FC(F)(F)c1nc2ccccc2n1CCc1ccccc1,C16H13F3N2,290.28,4.2,17.8,0.0,4.0,3.0,21.0
+lb_00134,C=CCn1c(C(F)(F)F)nc2ccccc21,C11H9F3N2,226.20,3.1,17.8,0.0,4.0,2.0,16.0
+lb_00135,Cc1cc(C(F)(F)F)ccc1-c1nc2ccccc2n1-c1c(C)cccc1C,C23H19F3N2,380.4,6.7,17.8,0.0,4.0,2.0,28.0
+lb_00136,Cc1ccc(NCCn2c(C(F)(F)F)nc3ccccc32)cc1,C17H16F3N3,319.32,4.3,29.9,1.0,5.0,4.0,23.0
+lb_00137,Cc1nc2ccccc2n1CCNCc1ccc(F)cc1,C17H18FN3,283.34,2.9,29.9,1.0,3.0,5.0,21.0
+lb_00138,Cc1nc2ccccc2n1CCNCc1ccccc1F,C17H18FN3,283.34,2.9,29.9,1.0,3.0,5.0,21.0
+lb_00139,CCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00140,CC(C)(C)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00141,CCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C19H20F3N3,347.4,5.9,29.9,1.0,5.0,6.0,25.0
+lb_00142,Cc1nc2cc(C(F)(F)F)ccc2n1C,C10H9F3N2,214.19,2.7,17.8,0.0,4.0,0.0,15.0
+lb_00143,CC(C)(C)c1ccc(Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1,C28H32N2,396.6,8.0,17.8,0.0,1.0,5.0,30.0
+lb_00144,FC(F)(F)c1nc2ccccc2n1Cc1ccc2ccccc2c1,C19H13F3N2,326.3,5.2,17.8,0.0,4.0,2.0,24.0
+lb_00145,I.Nc1nc2ccccc2n1CCCc1cccc(C(F)(F)F)c1,C17H17F3IN3,447.24,,43.8,2.0,5.0,4.0,24.0
+lb_00146,FC(F)(F)c1cccc(CNc2nc3ccccc3n2Cc2ccccc2)c1,C22H18F3N3,381.4,5.7,29.9,1.0,5.0,5.0,28.0
+lb_00147,CC1=CN=C(n2c(C)nc3ccccc32)N(c2ccc(C(F)(F)F)cc2)C1,C20H17F3N4,370.4,4.2,33.4,0.0,5.0,2.0,27.0
+lb_00148,Cc1cc(-c2nc3ccccc3n2C2CCC2)cc(C(F)(F)F)c1,C19H17F3N2,330.3,5.2,17.8,0.0,4.0,2.0,24.0
+lb_00149,CC(C)(CNc1nc2ccccc2[nH]1)c1cc(F)cc(C(F)(F)F)c1,C18H17F4N3,351.3,5.6,40.7,2.0,6.0,4.0,25.0
+lb_00150,Cc1nc2ccccc2n1Cc1cc(C(N)=S)ccc1F,C16H14FN3S,299.4,3.0,75.9,1.0,3.0,3.0,21.0
+lb_00151,Cc1nc2ccccc2n1Cc1ccc(F)cc1C(=N)N,C16H15FN4,282.32,2.5,67.7,2.0,3.0,3.0,21.0
+lb_00152,Cl.Fc1ccc(Cn2c(CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc32)c(F)c1,C23H16ClF8N3,521.8,,29.9,2.0,10.0,5.0,35.0
+lb_00153,CC(C)=CCCC(C)CCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C24H27F3N2,400.5,7.6,17.8,0.0,4.0,7.0,29.0
+lb_00154,CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C21H21F3N2O2,390.4,4.9,55.1,1.0,6.0,6.0,28.0
+lb_00155,CC(C)n1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc2ccccc21,C18H14F6N2,372.3,5.6,17.8,0.0,7.0,2.0,26.0
+lb_00156,CCc1nc2ccccc2n1CCCCNc1cccc(C(F)(F)F)c1,C20H22F3N3,361.4,5.5,29.9,1.0,5.0,7.0,26.0
+lb_00157,CC.OB(O)Cc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C19H19BF6N2O2,432.2,,58.3,2.0,9.0,4.0,30.0
+lb_00158,CCCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C20H22F3N3,361.4,6.5,29.9,1.0,5.0,7.0,26.0
+lb_00159,CC(C)Cn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00160,Cn1c(C(F)(F)F)nc2ccccc21,C9H7F3N2,200.16,2.4,17.8,0.0,4.0,0.0,14.0
+lb_00161,Cc1nc2ccccc2n1C(F)F,C9H8F2N2,182.17,2.7,17.8,0.0,3.0,1.0,13.0
+lb_00162,FC(F)(F)c1cc(C2SCc3nc4ccccc4n32)cc(C(F)(F)F)c1,C17H10F6N2S,388.3,5.2,43.1,0.0,8.0,1.0,26.0
+lb_00163,CCN(CC)CCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,6.0,26.0
+lb_00164,CN(C)CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C19H20F3N3,347.4,4.3,21.1,0.0,5.0,5.0,25.0
+lb_00165,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,C18H16F3N3O,347.3,4.1,46.9,1.0,5.0,3.0,25.0
+lb_00166,FC(F)(F)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00167,FC(F)(F)c1ccccc1Cn1c(-c2ccccc2C(F)(F)F)nc2ccccc21,C22H14F6N2,420.3,6.5,17.8,0.0,7.0,3.0,30.0
+lb_00168,Cc1cccc(C)c1-n1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C22H17F3N2,366.4,6.4,17.8,0.0,4.0,2.0,27.0
+lb_00169,CC(C)(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C24H24N2,340.5,6.4,17.8,0.0,1.0,4.0,26.0
+lb_00170,Fc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C15H10F4N2,294.25,4.1,17.8,0.0,5.0,2.0,21.0
+lb_00171,CCCn1c(-c2ccc(F)c(F)c2)nc2ccccc21,C16H14F2N2,272.29,4.1,17.8,0.0,3.0,3.0,20.0
+lb_00172,CCCn1c(-c2cccc(Br)c2)nc2ccccc21,C16H15BrN2,315.21,4.6,17.8,0.0,1.0,3.0,19.0
+lb_00173,CC(C)=CCC/C(C)=C/Cn1c(C)nc2ccccc21,C18H24N2,268.4,5.3,17.8,0.0,1.0,5.0,20.0
+lb_00174,Cn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C15H12F3N3,291.27,4.2,29.9,1.0,5.0,2.0,21.0
+lb_00175,CCCn1c(-c2ccccc2)nc2ccccc21,C16H16N2,236.31,3.9,17.8,0.0,1.0,3.0,18.0
+lb_00176,CN(C)CCn1c(NCc2cccc(C(F)(F)F)c2)nc2ccccc21,C19H21F3N4,362.4,4.1,33.1,1.0,6.0,6.0,26.0
+lb_00177,Nc1nonc1-c1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C17H12F3N5O,359.30,3.1,82.8,1.0,8.0,3.0,26.0
+lb_00178,FC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,C20H20F3N3,359.4,4.3,21.1,0.0,5.0,4.0,26.0
+lb_00179,Cc1ccccc1N1CCN(c2nc3ccccc3n2CC(F)(F)F)CC1,C20H21F3N4,374.4,4.9,24.3,0.0,6.0,3.0,27.0
+lb_00180,CC(C)(C)c1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,4.0,27.0
+lb_00181,CC(C)(C)c1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,4.0,27.0
+lb_00182,CCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00183,CCCn1c(-c2ccccc2F)nc2ccccc21,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00184,CCCn1c(-c2cccc(C)c2)nc2ccccc21,C17H18N2,250.34,4.3,17.8,0.0,1.0,3.0,19.0
+lb_00185,Cc1ccc(Cn2c(C(C)(C)C)nc3ccccc32)cc1,C19H22N2,278.4,5.1,17.8,0.0,1.0,3.0,21.0
+lb_00186,Fc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C15H10F4N2,294.25,4.1,17.8,0.0,5.0,2.0,21.0
+lb_00187,CCCn1c(-c2ccc(F)cc2)nc2ccccc21,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00188,Fc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21,C15H10F4N2,294.25,4.1,17.8,0.0,5.0,2.0,21.0
+lb_00189,CCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C14H17F3N2,270.29,4.3,17.8,0.0,4.0,2.0,19.0
+lb_00190,FC(F)(F)c1nc2ccccc2n1Cc1ccc(Cl)cc1,C15H10ClF3N2,310.70,4.6,17.8,0.0,4.0,2.0,21.0
+lb_00191,FC(F)(F)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00192,CCCn1c(Cn2ccnc2-c2cccc(C(F)(F)F)c2)nc2ccccc21,C21H19F3N4,384.4,4.5,35.6,0.0,5.0,5.0,28.0
+lb_00193,CN(Cc1cc(F)cc(C(F)(F)F)c1)Cc1nc2ccccc2n1C,C18H17F4N3,351.3,3.8,21.1,0.0,6.0,4.0,25.0
+lb_00194,Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21,C21H22F3N3,373.4,4.4,21.1,0.0,5.0,3.0,27.0
+lb_00195,CC1=CN(c2ccc(C(F)(F)F)cc2)C(n2c(C)nc3ccccc32)N=C1,C20H17F3N4,370.4,4.5,33.4,0.0,6.0,2.0,27.0
+lb_00196,OB(O)Cc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C17H13BF6N2O2,402.1,,58.3,2.0,9.0,4.0,28.0
+lb_00197,Cc1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C19H15F3N4,356.3,4.2,33.4,0.0,6.0,2.0,26.0
+lb_00198,FC(F)(F)c1cccc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c1,C27H27F3N4,464.5,5.1,24.3,0.0,6.0,6.0,34.0
+lb_00199,Cc1nc2ccccc2n1CC1CCN(Cc2cc(F)cc(F)c2)CC1,C21H23F2N3,355.4,4.3,21.1,0.0,4.0,4.0,26.0
+lb_00200,FC(F)(F)c1ccc2c(c1)nc(-c1ccccn1)n2CCc1ccccc1,C21H16F3N3,367.4,4.8,30.7,0.0,5.0,4.0,27.0
+lb_00201,Cc1nc2ccccc2n1CCCN(C)Cc1ccccc1,C19H23N3,293.4,3.7,21.1,0.0,2.0,6.0,22.0
+lb_00202,FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccccc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00203,CC(C)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,3.0,23.0
+lb_00204,CC(C)(C)c1nc2ccccc2n1Cc1ccccc1,C18H20N2,264.4,4.7,17.8,0.0,1.0,3.0,20.0
+lb_00205,CC.OB(O)CCc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C20H21BF6N2O2,446.2,,58.3,2.0,9.0,5.0,31.0
+lb_00206,Cl.Cl.FC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,C20H22Cl2F3N3,432.3,,21.1,2.0,5.0,4.0,28.0
+lb_00207,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1CC(C)C,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00208,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00209,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00210,CN(CCN(C)c1nc2ccccc2n1Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,C28H26F7N5O,581.5,6.2,53.4,1.0,10.0,8.0,41.0
+lb_00211,CC(C)(C)c1ccc(Cn2c(N)nc3ccccc32)cc1,C18H21N3,279.4,4.2,43.8,1.0,2.0,3.0,21.0
+lb_00212,Nc1nc2ccccc2n1Cc1ccccc1C(F)(F)F,C15H12F3N3,291.27,3.6,43.8,1.0,5.0,2.0,21.0
+lb_00213,Nc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,2.0,21.0
+lb_00214,FC(F)(F)Cn1c(C#Cc2ccccc2)nc2ccccc21,C17H11F3N2,300.28,4.5,17.8,0.0,4.0,3.0,22.0
+lb_00215,FC(F)(F)c1nc2ccccc2n1Cc1cccc2ccccc12,C19H13F3N2,326.3,5.2,17.8,0.0,4.0,2.0,24.0
+lb_00216,CC(C)(C)c1nc2ccccc2n1Cc1ccc(F)cc1,C18H19FN2,282.4,4.8,17.8,0.0,2.0,3.0,21.0
+lb_00217,CC(C)(C)c1nc2ccccc2n1Cc1ccccc1F,C18H19FN2,282.4,4.8,17.8,0.0,2.0,3.0,21.0
+lb_00218,FC(F)(F)c1nc2ccccc2n1CCCc1ccccc1,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,4.0,22.0
+lb_00219,FC(F)(F)c1nc2ccccc2n1Cc1ccccc1Cl,C15H10ClF3N2,310.70,4.6,17.8,0.0,4.0,2.0,21.0
+lb_00220,CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)cc1,C27H27F3N2,436.5,7.8,17.8,0.0,4.0,6.0,32.0
+lb_00221,Cc1nc2ccccc2n1C1N=CC(F)=CN1c1ccc(C(F)(F)F)cc1,C19H14F4N4,374.3,4.5,33.4,0.0,7.0,2.0,27.0
+lb_00222,CCN(CC)CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.0,21.1,0.0,5.0,7.0,27.0
+lb_00223,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1CCCN(C)C,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,5.0,26.0
+lb_00224,CCN(CC)CCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.1,21.1,0.0,5.0,6.0,27.0
+lb_00225,CC(C)(C)c1cc(NC(=O)Cn2c(-c3ccccc3)nc3ccccc32)cc(C(C)(C)C)c1,C29H33N3O,439.6,7.4,46.9,1.0,2.0,6.0,33.0
+lb_00226,Cc1ccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1C,C18H16F3N3O,347.3,4.1,46.9,1.0,5.0,3.0,25.0
+lb_00227,CCn1c(-c2ccccc2)nc2ccccc21,C15H14N2,222.28,3.4,17.8,0.0,1.0,2.0,17.0
+lb_00228,Cc1cccc(Cn2c(CC(C)(C)C)nc3ccccc32)c1,C20H24N2,292.4,5.4,17.8,0.0,1.0,4.0,22.0
+lb_00229,Cc1cccc(Cn2c(C(C)(C)N)nc3ccccc32)c1,C18H21N3,279.4,2.9,43.8,1.0,2.0,3.0,21.0
+lb_00230,Cc1ccc(C(F)(F)F)cc1Cn1cnc2ccccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00231,CCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,3.0,22.0
+lb_00232,CCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.7,17.8,0.0,4.0,2.0,22.0
+lb_00233,CCCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00234,CCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C17H15F3N2,304.31,4.8,17.8,0.0,4.0,3.0,22.0
+lb_00235,CCCn1c(-c2cccc(C(F)(F)F)c2)nc2cc3nc(-c4cccc(C(F)(F)F)c4)n(CCC)c3cc21,C28H24F6N4,530.5,7.7,35.6,0.0,8.0,6.0,38.0
+lb_00236,CCCCn1c(-c2cccc(Br)c2)nc2ccccc21,C17H17BrN2,329.2,5.0,17.8,0.0,1.0,4.0,20.0
+lb_00237,CCCCn1c(-c2ccccc2)nc2ccccc21,C17H18N2,250.34,4.3,17.8,0.0,1.0,4.0,19.0
+lb_00238,CCn1c(-c2ccc(F)cc2)nc2ccccc21,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00239,Cn1c(-c2ccccc2C(F)(F)F)nc2ccccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00240,CCn1c(C)nc2cc(-c3ccccc3)ccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00241,Cn1c(-c2cc(-c3nc4ccccc4n3C)cc(C(C)(C)C)c2)nc2ccccc21,C26H26N4,394.5,6.0,35.6,0.0,2.0,3.0,30.0
+lb_00242,CCn1c(-c2ccccc2F)nc2ccccc21,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00243,C=CCn1c(C(C)(C)C)nc2ccccc21,C14H18N2,214.31,3.9,17.8,0.0,1.0,3.0,16.0
+lb_00244,Nc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1,C14H10F3N3,277.24,3.5,43.8,1.0,5.0,1.0,20.0
+lb_00245,CC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,C21H23F2N3,355.4,4.2,21.1,0.0,4.0,5.0,26.0
+lb_00246,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00247,Cc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1N2,C23H21N3,339.4,5.3,29.9,1.0,2.0,2.0,26.0
+lb_00248,Cn1c(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H13F3N2,302.29,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00249,Cc1ccccc1Cn1c(CC(C)(C)C)nc2ccccc21,C20H24N2,292.4,5.4,17.8,0.0,1.0,4.0,22.0
+lb_00250,Cn1c(C=Cc2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H13F3N2,302.29,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00251,Cn1c(C#Cc2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H11F3N2,300.28,4.4,17.8,0.0,4.0,2.0,22.0
+lb_00252,CCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C17H17FN2,268.33,4.4,17.8,0.0,2.0,4.0,20.0
+lb_00253,CC(F)(F)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1,C21H16F2N2,334.4,5.6,17.8,0.0,3.0,3.0,25.0
+lb_00254,Cc1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00255,CCCCn1c(-c2c(F)cccc2F)nc2ccccc21,C17H16F2N2,286.32,4.5,17.8,0.0,3.0,4.0,21.0
+lb_00256,FC(F)(F)c1nc2ccccc2n1C/C=C/c1ccccc1,C17H13F3N2,302.29,4.6,17.8,0.0,4.0,3.0,22.0
+lb_00257,CCCCn1c(-c2ccccc2F)nc2ccccc21,C17H17FN2,268.33,4.4,17.8,0.0,2.0,4.0,20.0
+lb_00258,CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C15H19F3N2,284.32,4.9,17.8,0.0,4.0,3.0,20.0
+lb_00259,CCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc3nc(-c4ccc(C(F)(F)F)cc4)n(CCC)c3cc21,C28H24F6N4,530.5,7.7,35.6,0.0,8.0,6.0,38.0
+lb_00260,Cc1nc2ccccc2n1CC1CCN(Cc2ccc(F)c(F)c2)CC1,C21H23F2N3,355.4,4.3,21.1,0.0,4.0,4.0,26.0
+lb_00261,CC(C)(C)c1ccc(N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C24H28F3N3,415.5,6.5,21.1,0.0,5.0,4.0,30.0
+lb_00262,Cc1nc2ccccc2n1CC1CCN(Cc2cccc(F)c2)CC1,C21H24FN3,337.4,4.2,21.1,0.0,3.0,4.0,25.0
+lb_00263,CCCCN(CCCC)CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C25H32F3N3,431.5,6.8,21.1,0.0,5.0,11.0,31.0
+lb_00264,Cc1nc2cc(C(F)(F)F)ccc2n1C[C@@H]1CCCN2CCCC[C@H]12,C19H24F3N3,351.4,4.4,21.1,0.0,5.0,2.0,25.0
+lb_00265,CC(C)(N)c1nc2ccccc2n1Cc1cccc(F)c1,C17H18FN3,283.34,2.6,43.8,1.0,3.0,3.0,21.0
+lb_00266,Cn1c(C(F)(F)c2ccccc2)nc2ccccc21,C15H12F2N2,258.27,3.6,17.8,0.0,3.0,2.0,19.0
+lb_00267,Nc1nc2ccccc2n1Cc1ccc(F)cc1C(F)(F)F,C15H11F4N3,309.26,3.7,43.8,1.0,6.0,2.0,22.0
+lb_00268,CN1CCC(n2c(C(N)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc32)CC1,C23H24F6N4,470.5,4.6,47.1,1.0,9.0,4.0,33.0
+lb_00269,CC(C)c1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1C(F)(F)F,C18H14F6N2,372.3,6.0,17.8,0.0,7.0,2.0,26.0
+lb_00270,CCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C17H16F3N3,319.32,5.0,29.9,1.0,5.0,4.0,23.0
+lb_00271,CCCn1c(-c2ccc(F)cc2)nc2cc(C(F)(F)F)ccc21,C17H14F4N2,322.30,4.9,17.8,0.0,5.0,3.0,23.0
+lb_00272,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CC,C19H19F3N2,332.4,5.3,17.8,0.0,4.0,4.0,24.0
+lb_00273,CC(C)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,3.0,23.0
+lb_00274,CCCn1c(-c2ccc(F)c(N)c2)nc2ccccc21,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00275,CCCn1c(-c2cc(N)ccc2F)nc2ccccc21,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00276,CCCn1c(-c2cc(N)c(F)cc2F)nc2ccccc21,C16H15F2N3,287.31,3.4,43.8,1.0,4.0,3.0,21.0
+lb_00277,CCCn1c(-c2ccc(N)c(F)c2)nc2ccccc21,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00278,CCC(c1ccccc1)c1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1,C23H19F3N2,380.4,6.6,17.8,0.0,4.0,4.0,28.0
+lb_00279,CC(C)n1c(C(F)(F)F)nc2ccccc21,C11H11F3N2,228.21,3.1,17.8,0.0,4.0,1.0,16.0
+lb_00280,CN(CCN(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C29H28F7N5O,595.6,5.6,53.4,1.0,10.0,9.0,42.0
+lb_00281,Cc1nc2ccccc2n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1,C21H25BN2O2,348.2,,36.3,0.0,3.0,3.0,26.0
+lb_00282,Cn1c(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H23F3N4,388.4,3.5,24.3,0.0,6.0,4.0,28.0
+lb_00283,Cc1nc2ccccc2n1CC1CCN(Cc2ccc(F)cc2)CC1,C21H24FN3,337.4,4.2,21.1,0.0,3.0,4.0,25.0
+lb_00284,Cc1nc2ccccc2n1CC1CCN(Cc2ccccc2F)CC1,C21H24FN3,337.4,4.2,21.1,0.0,3.0,4.0,25.0
+lb_00285,CCCCCn1c(-c2ccccc2)nc2ccccc21,C18H20N2,264.4,4.8,17.8,0.0,1.0,5.0,20.0
+lb_00286,CC(c1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.4,17.8,0.0,4.0,2.0,21.0
+lb_00287,CC(C)CCn1c(-c2ccccc2)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00288,CC(C)(C)Cc1nc2ccccc2n1Cc1ccccc1,C19H22N2,278.4,5.1,17.8,0.0,1.0,4.0,21.0
+lb_00289,C[C@@H](c1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.4,17.8,0.0,4.0,2.0,21.0
+lb_00290,C[C@H](c1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.4,17.8,0.0,4.0,2.0,21.0
+lb_00291,COCCn1c(-c2ccccc2)nc2ccccc21,C16H16N2O,252.31,2.9,27.1,0.0,2.0,4.0,19.0
+lb_00292,CCn1c(N)nc2cc(C(F)(F)F)ccc21,C10H10F3N3,229.20,2.3,43.8,1.0,5.0,1.0,16.0
+lb_00293,Cn1c(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H22F3N3,373.4,4.4,21.1,0.0,5.0,3.0,27.0
+lb_00294,Cc1nc2ccccc2n1CC1CCN(Cc2cc(F)ccc2F)CC1,C21H23F2N3,355.4,4.3,21.1,0.0,4.0,4.0,26.0
+lb_00295,CCN(CC)CCCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,7.0,28.0
+lb_00296,O[B-](O)(O)CSc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C17H14BF6N2O3S-,451.2,,104.0,3.0,12.0,5.0,30.0
+lb_00297,CCCCCn1c(-c2cccc(C)c2)nc2ccccc21,C19H22N2,278.4,5.2,17.8,0.0,1.0,5.0,21.0
+lb_00298,Cc1cccc(-c2nc3ccccc3n2CCC(C)C)c1,C19H22N2,278.4,5.1,17.8,0.0,1.0,4.0,21.0
+lb_00299,FC(F)(F)c1nc2ccccc2n1CCC1CCCCC1,C16H19F3N2,296.33,5.4,17.8,0.0,4.0,3.0,21.0
+lb_00300,CC(C)(C)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C19H21FN2,296.4,5.2,17.8,0.0,2.0,4.0,22.0
+lb_00301,CC(C)CCn1c(-c2ccc(F)cc2)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00302,CN(C)c1ccc(-c2nc3ccccc3n2CCF)cc1,C17H18FN3,283.34,3.5,21.1,0.0,3.0,4.0,21.0
+lb_00303,CCCCCn1c(-c2c(F)cccc2F)nc2ccccc21,C18H18F2N2,300.3,5.0,17.8,0.0,3.0,5.0,22.0
+lb_00304,Cc1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccccc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00305,CCc1ccc(-c2ccc(-c3nc4ccccc4n3CCF)cc2)cc1,C23H21FN2,344.4,5.8,17.8,0.0,2.0,5.0,26.0
+lb_00306,CCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00307,CCCCCn1c(-c2ccccc2F)nc2ccccc21,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00308,CC(C)CCn1c(-c2ccccc2F)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00309,CCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00310,CC(C)Cn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C16H21F3N2,298.35,5.3,17.8,0.0,4.0,3.0,21.0
+lb_00311,CC(C)(O)c1nc2ccccc2n1Cc1ccccc1F,C17H17FN2O,284.33,2.9,38.1,1.0,3.0,3.0,21.0
+lb_00312,CC(C)(O)c1nc2ccccc2n1Cc1ccc(F)cc1,C17H17FN2O,284.33,2.9,38.1,1.0,3.0,3.0,21.0
+lb_00313,CC(F)(F)c1nc2ccccc2n1CC1CCC(F)(F)CC1,C16H18F4N2,314.32,4.3,17.8,0.0,5.0,3.0,22.0
+lb_00314,CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C26H25F3N2,422.5,7.9,17.8,0.0,4.0,4.0,31.0
+lb_00315,CCC(C)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,4.0,24.0
+lb_00316,N#Cc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H10F3N3,301.27,3.7,41.6,0.0,5.0,2.0,22.0
+lb_00317,Cn1c(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21,C21H23F3N4,388.4,3.5,24.3,0.0,6.0,4.0,28.0
+lb_00318,CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,4.0,23.0
+lb_00319,CCCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,4.0,23.0
+lb_00320,FC(F)(F)c1cccc(Cn2c3ccccc3c3nc4ccccc4nc32)c1,C22H14F3N3,377.4,5.2,30.7,0.0,5.0,2.0,28.0
+lb_00321,CCn1c(-c2ccc(C)cc2)nc2ccccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00322,c1ccc(CCn2c(-c3ccccc3)nc3ccccc32)cc1,C21H18N2,298.4,5.0,17.8,0.0,1.0,4.0,23.0
+lb_00323,Cc1cccc(Cn2c(C(C)(C)N)nc3cc(C(F)(F)F)ccc32)c1,C19H20F3N3,347.4,3.8,43.8,1.0,5.0,3.0,25.0
+lb_00324,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(C)c1,C23H19F3N2,380.4,6.3,17.8,0.0,4.0,3.0,28.0
+lb_00325,Cc1nc2ccccc2n1CCNCc1cccc(C#N)c1,C18H18N4,290.4,2.6,53.6,1.0,3.0,5.0,22.0
+lb_00326,CN(C)CCn1c(Cn2nc3ccccc3n2)nc2cc(C(F)(F)F)ccc21,C19H19F3N6,388.4,3.7,51.8,0.0,7.0,5.0,28.0
+lb_00327,Cn1c(-c2cccc(C(C)(C)C)c2)nc2ccccc21,C18H20N2,264.4,4.8,17.8,0.0,1.0,2.0,20.0
+lb_00328,CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1,C20H24N2,292.4,5.4,17.8,0.0,1.0,5.0,22.0
+lb_00329,CCCCCCCn1c(-c2ccccc2)nc2ccccc21,C20H24N2,292.4,5.9,17.8,0.0,1.0,7.0,22.0
+lb_00330,CCCCCCn1c(-c2ccccc2)nc2ccccc21,C19H22N2,278.4,5.4,17.8,0.0,1.0,6.0,21.0
+lb_00331,CCCCn1c(-c2ccc(C)cc2)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00332,CCCCCCCCCCCCn1c(-c2ccccc2)nc2ccccc21,C25H34N2,362.5,8.6,17.8,0.0,1.0,12.0,27.0
+lb_00333,CCCCn1c(-c2ccccc2C)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00334,Cn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00335,C=CCn1c(CC(C)(C)C)nc2ccccc21,C15H20N2,228.33,4.2,17.8,0.0,1.0,4.0,17.0
+lb_00336,CCCn1c(-c2ccc(N)cc2)nc2ccccc21,C16H17N3,251.33,3.2,43.8,1.0,2.0,3.0,19.0
+lb_00337,CC1(CC(F)F)Cn2c(nc3ccccc32)-c2ccc(C(F)(F)F)cc21,C19H15F5N2,366.3,5.5,17.8,0.0,6.0,2.0,26.0
+lb_00338,CCCCN(CCCC)CCCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.2,21.1,0.0,5.0,11.0,32.0
+lb_00339,CC(C)(C)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,C25H26N2,354.5,6.7,17.8,0.0,1.0,5.0,27.0
+lb_00340,FC(F)(F)c1ccc([C@H]2Cc3nc4ccccc4n3C2)cc1,C17H13F3N2,302.29,4.1,17.8,0.0,4.0,1.0,22.0
+lb_00341,CN(C)c1ccc(-c2ccc(-c3nc4ccccc4n3CCF)cc2)cc1,C23H22FN3,359.4,5.1,21.1,0.0,3.0,5.0,27.0
+lb_00342,CC(C)(C)c1nc2ccccc2n1CC1CCC(F)CC1,C18H25FN2,288.4,5.0,17.8,0.0,2.0,3.0,21.0
+lb_00343,CCCCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C31H45FN2,464.7,12.0,17.8,0.0,2.0,18.0,34.0
+lb_00344,CCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C29H41FN2,436.6,10.9,17.8,0.0,2.0,16.0,32.0
+lb_00345,CCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C25H33FN2,380.5,8.7,17.8,0.0,2.0,12.0,28.0
+lb_00346,CCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C24H31FN2,366.5,8.2,17.8,0.0,2.0,11.0,27.0
+lb_00347,CCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C23H29FN2,352.5,7.6,17.8,0.0,2.0,10.0,26.0
+lb_00348,CCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C22H27FN2,338.5,7.1,17.8,0.0,2.0,9.0,25.0
+lb_00349,CCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C21H25FN2,324.4,6.6,17.8,0.0,2.0,8.0,24.0
+lb_00350,CCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C20H23FN2,310.4,6.0,17.8,0.0,2.0,7.0,23.0
+lb_00351,CCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C19H21FN2,296.4,5.5,17.8,0.0,2.0,6.0,22.0
+lb_00352,CCCCCCCCCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C31H45FN2,464.7,12.0,17.8,0.0,2.0,18.0,34.0
+lb_00353,CCCCCCCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C29H41FN2,436.6,10.9,17.8,0.0,2.0,16.0,32.0
+lb_00354,CCCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C25H33FN2,380.5,8.7,17.8,0.0,2.0,12.0,28.0
+lb_00355,CCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C24H31FN2,366.5,8.2,17.8,0.0,2.0,11.0,27.0
+lb_00356,CCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C23H29FN2,352.5,7.6,17.8,0.0,2.0,10.0,26.0
+lb_00357,CCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C22H27FN2,338.5,7.1,17.8,0.0,2.0,9.0,25.0
+lb_00358,CCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C21H25FN2,324.4,6.6,17.8,0.0,2.0,8.0,24.0
+lb_00359,CCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C20H23FN2,310.4,6.0,17.8,0.0,2.0,7.0,23.0
+lb_00360,CCCCCCn1c(-c2ccccc2F)nc2ccccc21,C19H21FN2,296.4,5.5,17.8,0.0,2.0,6.0,22.0
+lb_00361,N#Cc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21,C16H10F3N3,301.27,3.7,41.6,0.0,5.0,2.0,22.0
+lb_00362,FC(F)(F)c1ccc2c(c1)nc(Cc1ccccc1)n2Cc1ccccc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,4.0,27.0
+lb_00363,CC(C)Cn1c(-c2cccc(Br)c2)nc2ccccc21,C17H17BrN2,329.2,5.1,17.8,0.0,1.0,3.0,20.0
+lb_00364,CC(C)(C)c1ccc(CCn2c(N)nc3ccccc32)cc1F,C19H22FN3,311.4,4.8,43.8,1.0,3.0,4.0,23.0
+lb_00365,CCCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C18H18F3N3,333.4,5.4,29.9,1.0,5.0,5.0,24.0
+lb_00366,CCCCn1c(-c2ccc(F)cc2)nc2cc(C(F)(F)F)ccc21,C18H16F4N2,336.3,5.3,17.8,0.0,5.0,4.0,24.0
+lb_00367,N#Cc1ccc(F)c(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H9F4N3,319.26,3.8,41.6,0.0,6.0,2.0,23.0
+lb_00368,CCCn1c(C(CC)c2ccccc2)nc2cc(C(F)(F)F)ccc21,C20H21F3N2,346.4,5.8,17.8,0.0,4.0,5.0,25.0
+lb_00369,CCCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.5,17.8,0.0,4.0,3.0,24.0
+lb_00370,CC(C)Cn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.5,17.8,0.0,4.0,4.0,24.0
+lb_00371,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2CC(C)C)c1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00372,CNCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C17H16F3N3,319.32,3.3,29.9,1.0,5.0,4.0,23.0
+lb_00373,Cc1nc2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,C29H34N4,438.6,5.5,24.3,0.0,3.0,8.0,33.0
+lb_00374,FC(F)(F)n1c(-c2ccccc2)nc2ccccc21,C14H9F3N2,262.23,4.2,17.8,0.0,4.0,1.0,19.0
+lb_00375,Cc1ccccc1-n1c(C)nc2ccccc21,C15H14N2,222.28,3.9,17.8,0.0,1.0,1.0,17.0
+lb_00376,COCCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2O,348.4,4.5,27.1,0.0,5.0,5.0,25.0
+lb_00377,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)c1,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,5.0,26.0
+lb_00378,CCN(CC)CCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.1,21.1,0.0,5.0,6.0,27.0
+lb_00379,Cn1c([C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc2ccccc21,C20H20F3N3,359.4,4.1,21.1,0.0,5.0,3.0,26.0
+lb_00380,Cn1c(C2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc2ccccc21,C20H20F3N3,359.4,4.1,21.1,0.0,5.0,3.0,26.0
+lb_00381,Cc1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C,C18H16F3N3O,347.3,4.1,46.9,1.0,5.0,3.0,25.0
+lb_00382,CC(C)Cn1c(-c2ccccc2)nc2ccccc21,C17H18N2,250.34,4.4,17.8,0.0,1.0,3.0,19.0
+lb_00383,Cc1cc2nc(C)n(Cc3ccccc3)c2cc1C,C17H18N2,250.34,4.2,17.8,0.0,1.0,2.0,19.0
+lb_00384,COCn1c(-c2ccccc2)nc2ccccc21,C15H14N2O,238.28,3.0,27.1,0.0,2.0,3.0,18.0
+lb_00385,FC(F)(F)c1cc(-c2nc3ccccc3[nH]2)cc(C(F)(F)F)c1,C15H8F6N2,330.23,5.0,28.7,1.0,7.0,1.0,23.0
+lb_00386,Cc1cccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00387,CC(C)(C)c1ccc(-c2nc3ccccc3n2C(F)F)cc1,C18H18F2N2,300.3,5.6,17.8,0.0,3.0,3.0,22.0
+lb_00388,Cc1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1,C21H18N2,298.4,5.1,17.8,0.0,1.0,3.0,23.0
+lb_00389,Cc1cccc(Cn2c(N)nc3ccccc32)c1,C15H15N3,237.30,3.1,43.8,1.0,2.0,2.0,18.0
+lb_00390,Cc1cccc(Cn2c(-c3cccc(C)c3)nc3ccccc32)c1,C22H20N2,312.4,5.4,17.8,0.0,1.0,3.0,24.0
+lb_00391,Cc1cc2nc(C)n(Cc3ccccc3F)c2cc1C,C17H17FN2,268.33,4.3,17.8,0.0,2.0,2.0,20.0
+lb_00392,FC(c1nc2ccccc2n1Cc1ccccc1)C(F)(F)F,C16H12F4N2,308.27,4.4,17.8,0.0,5.0,3.0,22.0
+lb_00393,Cc1cc(C)c(Cn2c(-c3ccccc3)nc3ccccc32)c(C)c1,C23H22N2,326.4,5.8,17.8,0.0,1.0,3.0,25.0
+lb_00394,Fc1ccc(-c2nc3ccccc3n2CCc2ccccc2)cc1,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00395,Fc1ccccc1-c1nc2ccccc2n1CCc1ccccc1,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00396,CC(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21,C17H17FN2,268.33,4.5,17.8,0.0,2.0,3.0,20.0
+lb_00397,CC(C)Cn1c(-c2ccccc2F)nc2ccccc21,C17H17FN2,268.33,4.5,17.8,0.0,2.0,3.0,20.0
+lb_00398,CCOCCn1c(-c2ccccc2)nc2ccccc21,C17H18N2O,266.34,3.3,27.1,0.0,2.0,5.0,20.0
+lb_00399,CCN(CC)CCn1c(C(C)(C)C)nc2ccccc21,C17H27N3,273.4,3.9,21.1,0.0,2.0,6.0,20.0
+lb_00400,Cc1nc2cc(N)ccc2n1Cc1ccccc1.Cl,C15H16ClN3,273.76,,43.8,2.0,2.0,2.0,19.0
+lb_00401,FC(F)(F)c1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00402,CC(C)CCn1c(CC(C)(C)C)nc2ccccc21,C17H26N2,258.4,5.1,17.8,0.0,1.0,5.0,19.0
+lb_00403,CCn1c(-c2ccccc2-c2ccc(F)cc2F)nc2ccccc21,C21H16F2N2,334.4,5.2,17.8,0.0,3.0,3.0,25.0
+lb_00404,Cc1cccc(-c2nc3ccccc3n2Cc2ccccc2F)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00405,Cc1cccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00406,Cc1cc(C)c(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c(C)c1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,3.0,26.0
+lb_00407,Cc1cc(C)c(Cn2c(-c3ccccc3F)nc3ccccc32)c(C)c1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,3.0,26.0
+lb_00408,Cc1cc(C)c(C)c(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c1C,C24H23FN2,358.4,6.3,17.8,0.0,2.0,3.0,27.0
+lb_00409,Cc1cc(C)c(C)c(Cn2c(-c3ccccc3F)nc3ccccc32)c1C,C24H23FN2,358.4,6.3,17.8,0.0,2.0,3.0,27.0
+lb_00410,Cc1nc2ccccc2n1C(CN)c1cccc(F)c1,C16H16FN3,269.32,2.6,43.8,1.0,3.0,3.0,20.0
+lb_00411,COCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1,C20H24N2O,308.4,4.4,27.1,0.0,2.0,5.0,23.0
+lb_00412,CN(CCCN(C)c1nc2ccccc2n1Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,C29H28F7N5O,595.6,6.5,53.4,1.0,10.0,9.0,42.0
+lb_00413,Cn1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21,C20H21F3N4,374.4,3.8,24.3,0.0,6.0,3.0,27.0
+lb_00414,FC(F)(F)c1ccc2c(c1)nc(C1CC1)n2CCc1ccccc1,C19H17F3N2,330.3,4.8,17.8,0.0,4.0,4.0,24.0
+lb_00415,CN(C)c1cccc(-c2ccc(-c3nc4ccccc4n3CCF)cc2)c1,C23H22FN3,359.4,5.1,21.1,0.0,3.0,5.0,27.0
+lb_00416,CCCCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C19H20F3N3,347.4,5.9,29.9,1.0,5.0,6.0,25.0
+lb_00417,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CC(C)C,C21H23F3N2,360.4,6.2,17.8,0.0,4.0,5.0,26.0
+lb_00418,CCC(C)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C19H19F3N2,332.4,5.4,17.8,0.0,4.0,4.0,24.0
+lb_00419,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C24H21F3N2,394.4,6.6,17.8,0.0,4.0,5.0,29.0
+lb_00420,Cc1nc2ccccc2n1CCCCN1CC=C(c2ccc(F)cc2)CC1,C23H26FN3,363.5,4.5,21.1,0.0,3.0,6.0,27.0
+lb_00421,Cn1c(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H23F3N4,388.4,4.2,24.3,0.0,6.0,4.0,28.0
+lb_00422,Cc1ccccc1CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00423,Cc1ccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00424,CCCn1c(CC)nc2ccccc21,C12H16N2,188.27,3.1,17.8,0.0,1.0,3.0,14.0
+lb_00425,Cn1c(C(F)(F)C(F)(F)F)nc2ccccc21,C10H7F5N2,250.17,3.0,17.8,0.0,6.0,1.0,17.0
+lb_00426,Cn1c(CC(C)(C)C)nc2ccccc21,C13H18N2,202.30,3.5,17.8,0.0,1.0,2.0,15.0
+lb_00427,FC(F)(F)c1nc2ccccc2n1-c1ccccc1,C14H9F3N2,262.23,4.0,17.8,0.0,4.0,1.0,19.0
+lb_00428,Cc1ccc(C)c(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C23H26F3N3,401.5,5.3,21.1,0.0,5.0,4.0,29.0
+lb_00429,Cc1ccc(Cn2c(N)nc3ccccc32)cc1,C15H15N3,237.30,2.9,43.8,1.0,2.0,2.0,18.0
+lb_00430,Cc1ccc(Cn2c(-c3ccc(C)cc3)nc3ccccc32)cc1,C22H20N2,312.4,5.4,17.8,0.0,1.0,3.0,24.0
+lb_00431,CCn1c(-c2ccc(N)cc2)nc2ccccc21,C15H15N3,237.30,2.7,43.8,1.0,2.0,2.0,18.0
+lb_00432,Cc1cccc(Cn2c(-c3ccccc3)nc3ccccc32)c1,C21H18N2,298.4,5.1,17.8,0.0,1.0,3.0,23.0
+lb_00433,CCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C18H21N3,279.4,4.1,21.1,0.0,2.0,4.0,21.0
+lb_00434,C=CCn1c(-c2cccc(C)c2)nc2ccccc21,C17H16N2,248.32,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00435,FC(F)(F)c1cccc(Cn2cnc3ccccc32)c1,C15H11F3N2,276.26,3.9,17.8,0.0,4.0,2.0,20.0
+lb_00436,CCc1nc2ccccc2n1Cc1cccc(C)c1,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00437,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1C,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,1.0,21.0
+lb_00438,Cc1cc(C)c(C)c(Cn2c(CO)nc3ccccc32)c1C,C19H22N2O,294.4,3.6,38.1,1.0,2.0,3.0,22.0
+lb_00439,CCCCn1c(-c2ccc(Br)cc2)nc2ccccc21,C17H17BrN2,329.2,5.0,17.8,0.0,1.0,4.0,20.0
+lb_00440,CCCCn1c(-c2ccc(N)cc2)nc2ccccc21,C17H19N3,265.35,3.6,43.8,1.0,2.0,4.0,20.0
+lb_00441,FC(F)(F)c1cc(-c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2Cc2ccccc2)cc(C(F)(F)F)c1,C26H14F12N2,582.4,8.5,17.8,0.0,13.0,4.0,40.0
+lb_00442,CC(C)(C)c1nc2ccccc2n1CC1CCC(F)(F)CC1,C18H24F2N2,306.4,5.2,17.8,0.0,3.0,3.0,22.0
+lb_00443,Cc1cccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00444,Cc1cccc(Cn2c(-c3ccccc3F)nc3ccccc32)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00445,CCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,2.0,23.0
+lb_00446,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CC(C)C)cc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00447,Cc1cccc(Cn2c(-c3cccc(Br)c3)nc3ccccc32)c1,C21H17BrN2,377.3,5.8,17.8,0.0,1.0,3.0,24.0
+lb_00448,Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3cccc(C(F)(F)F)c3)c2c1,C23H16F6N2,434.4,6.8,17.8,0.0,7.0,3.0,31.0
+lb_00449,CCN(CC)CCCn1c(-c2cccc(C)c2F)nc2ccccc21,C21H26FN3,339.4,4.6,21.1,0.0,3.0,7.0,25.0
+lb_00450,CCN(CC)CCCn1c(-c2cccc(F)c2)nc2ccccc21,C20H24FN3,325.4,4.3,21.1,0.0,3.0,7.0,24.0
+lb_00451,CCCCCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,6.5,29.9,1.0,5.0,7.0,26.0
+lb_00452,CCCCn1c(-c2ccc(F)c(F)c2)nc2cc(C(F)(F)F)ccc21,C18H15F5N2,354.3,5.4,17.8,0.0,6.0,4.0,25.0
+lb_00453,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)cc1,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,5.0,26.0
+lb_00454,CCN(CC)CCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.1,21.1,0.0,5.0,6.0,27.0
+lb_00455,CCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C21H17F3N2,354.4,5.8,17.8,0.0,4.0,3.0,26.0
+lb_00456,CCN(CC)CCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,7.0,28.0
+lb_00457,CC(C)(C)c1cc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)cc(C(C)(C)C)c1,C30H35N3O,453.6,7.7,46.9,1.0,2.0,7.0,34.0
+lb_00458,NCc1ccc(-c2nc3ccccc3n2CCCN2CCCCC2)cc1C(F)(F)F,C23H27F3N4,416.5,4.0,47.1,1.0,6.0,6.0,30.0
+lb_00459,NCc1ccc(-c2nc3ccccc3n2CCCN2CCCCC2)c(C(F)(F)F)c1,C23H27F3N4,416.5,4.0,47.1,1.0,6.0,6.0,30.0
+lb_00460,CCN(CC)CCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21,C21H23F3N6,416.4,3.9,51.8,0.0,7.0,7.0,30.0
+lb_00461,Cn1c(-c2cc(-c3nc4ccccc4n3C)cc(-c3nc4ccccc4n3C)c2)nc2ccccc21,C30H24N6,468.6,5.5,53.5,0.0,3.0,3.0,36.0
+lb_00462,c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C20H16N2,284.4,4.7,17.8,0.0,1.0,3.0,22.0
+lb_00463,Cc1nc2ccccc2n1C(C)c1ccccc1,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00464,FC(F)(F)c1ccc(-n2cnc3ccccc32)cc1,C14H9F3N2,262.23,4.0,17.8,0.0,4.0,1.0,19.0
+lb_00465,CN(CCCN(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C30H30F7N5O,609.6,6.0,53.4,1.0,10.0,10.0,43.0
+lb_00466,Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21,C20H12F4N2,356.3,5.1,17.8,0.0,5.0,3.0,26.0
+lb_00467,C=C(C)Cn1c(-c2ccccc2)nc2ccccc21,C17H16N2,248.32,4.5,17.8,0.0,1.0,3.0,19.0
+lb_00468,Fc1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00469,Cc1ccccc1Cn1c(-c2ccccc2C)nc2ccccc21,C22H20N2,312.4,5.4,17.8,0.0,1.0,3.0,24.0
+lb_00470,CCc1nc2ccccc2n1Cc1ccccc1C,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00471,CCc1nc2ccccc2n1Cc1ccc(C)cc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00472,CCc1nc2ccccc2n1Cc1c(F)c(F)c(F)c(F)c1F,C16H11F5N2,326.26,4.4,17.8,0.0,6.0,3.0,23.0
+lb_00473,Cc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C21H18N2,298.4,5.1,17.8,0.0,1.0,3.0,23.0
+lb_00474,FC(F)(F)c1ccc(Cn2cnc3ccccc32)cc1,C15H11F3N2,276.26,3.9,17.8,0.0,4.0,2.0,20.0
+lb_00475,Cc1ccccc1Cn1c(N)nc2ccccc21.Cl,C15H16ClN3,273.76,,43.8,2.0,2.0,2.0,19.0
+lb_00476,Cc1nc2ccccc2n1-c1ccc(CN)cc1.Cl,C15H16ClN3,273.76,,43.8,2.0,2.0,2.0,19.0
+lb_00477,CCc1cccc(C(C)(C)c2nc3ccccc3n2C)c1,C19H22N2,278.4,5.1,17.8,0.0,1.0,3.0,21.0
+lb_00478,Cc1ccccc1-c1nc2ccccc2n1Cc1c(F)cccc1F,C21H16F2N2,334.4,5.3,17.8,0.0,3.0,3.0,25.0
+lb_00479,Cc1cccc(Cn2c(Cc3ccccc3)nc3ccccc32)c1,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00480,Fc1cccc(Cn2c(-c3cccc(F)c3)nc3ccccc32)c1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00481,CCc1nc2ccccc2n1Cc1cccc(F)c1,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00482,Cc1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00483,Cc1ccccc1-c1nc2ccccc2n1Cc1ccccc1F,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00484,Cc1ccccc1-c1nc2ccccc2n1Cc1ccc(F)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00485,Cc1ccc(-c2nc3ccccc3n2Cc2ccccc2F)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00486,Cc1ccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00487,C=C(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21,C17H15FN2,266.31,4.6,17.8,0.0,2.0,3.0,20.0
+lb_00488,Cc1ccccc1Cn1c(-c2ccc(F)cc2)nc2ccccc21,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00489,C=C(C)Cn1c(-c2ccccc2F)nc2ccccc21,C17H15FN2,266.31,4.6,17.8,0.0,2.0,3.0,20.0
+lb_00490,Cc1ccccc1Cn1c(-c2ccccc2F)nc2ccccc21,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00491,Cc1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00492,Cn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00493,CC(C)n1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.7,17.8,0.0,4.0,2.0,22.0
+lb_00494,Cc1nc2ccccc2n1C(CN)c1ccc(F)cc1,C16H16FN3,269.32,2.6,43.8,1.0,3.0,3.0,20.0
+lb_00495,Cc1nc2ccccc2n1C(CN)c1ccccc1F,C16H16FN3,269.32,2.6,43.8,1.0,3.0,3.0,20.0
+lb_00496,CCCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,C24H20N2,336.4,5.9,17.8,0.0,1.0,5.0,26.0
+lb_00497,FC(F)(F)c1cc(NCc2nc3ccccc3[nH]2)cc(C(F)(F)F)c1,C16H11F6N3,359.27,4.8,40.7,2.0,8.0,3.0,25.0
+lb_00498,CC(C)CCn1c(-c2ccc(N)cc2)nc2ccccc21,C18H21N3,279.4,4.0,43.8,1.0,2.0,4.0,21.0
+lb_00499,CCN(CC)CCCn1c(-c2ccccc2F)nc2ccccc21,C20H24FN3,325.4,4.3,21.1,0.0,3.0,7.0,24.0
+lb_00500,Cc1ccc(-c2nc3ccccc3n2Cc2ccccc2F)c(C)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00501,Cc1ccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)c(C)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00502,Cc1ccc(C)c(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00503,Fc1ccc(-c2nc3ccccc3n2CCC2CCCCC2)cc1,C21H23FN2,322.4,6.2,17.8,0.0,2.0,4.0,24.0
+lb_00504,Fc1ccccc1-c1nc2ccccc2n1CCC1CCCCC1,C21H23FN2,322.4,6.2,17.8,0.0,2.0,4.0,24.0
+lb_00505,Cc1ccc(C)c(Cn2c(-c3ccccc3F)nc3ccccc32)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00506,CN(C)CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C17H24F3N3,327.4,4.4,21.1,0.0,5.0,5.0,23.0
+lb_00507,CCN(CC)CCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C18H26F3N3,341.4,4.7,21.1,0.0,5.0,6.0,24.0
+lb_00508,CCC(C)n1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00509,FC(F)(F)c1cccc(C2SCc3nc4ccccc4n32)c1,C16H11F3N2S,320.3,4.3,43.1,0.0,5.0,1.0,22.0
+lb_00510,CC(C)(N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1,C18H17F4N3,351.3,3.5,43.8,1.0,6.0,3.0,25.0
+lb_00511,CCN(CC)CCCn1c(-c2cc(C)ccc2F)nc2ccccc21,C21H26FN3,339.4,4.6,21.1,0.0,3.0,7.0,25.0
+lb_00512,Cc1cccc(-c2nc3ccccc3n2CCCN2CCC(F)CC2)c1,C22H26FN3,351.5,4.7,21.1,0.0,3.0,5.0,26.0
+lb_00513,CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C22H19F3N2,368.4,6.4,17.8,0.0,4.0,4.0,27.0
+lb_00514,CC(C)(C)c1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1,C20H21N5O,347.4,3.9,82.8,1.0,5.0,4.0,26.0
+lb_00515,Cn1c(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C22H25F3N4,402.5,4.6,24.3,0.0,6.0,5.0,29.0
+lb_00516,Cc1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)c(F)c1,C19H14F4N4,374.3,4.3,33.4,0.0,7.0,2.0,27.0
+lb_00517,CCc1nc2ccccc2n1C1=C(F)C=NCN1c1ccc(C(F)(F)F)cc1,C20H16F4N4,388.4,4.8,33.4,0.0,7.0,3.0,28.0
+lb_00518,CCCCN(CCCC)CCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.2,21.1,0.0,5.0,11.0,32.0
+lb_00519,Cn1c(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H24F3N5,403.4,4.3,36.3,1.0,7.0,5.0,29.0
+lb_00520,FC(F)(F)c1cc(Cc2nc3ccccc3n2C(CCc2ccccc2)c2nc3ccccc3[nH]2)cc(C(F)(F)F)c1,C32H24F6N4,578.5,8.7,46.5,1.0,8.0,7.0,42.0
+lb_00521,CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)c1,C30H31F3N4O,520.6,5.7,50.2,1.0,6.0,7.0,38.0
+lb_00522,CCc1nc2ccccc2n1Cc1ccccc1,C16H16N2,236.31,3.9,17.8,0.0,1.0,3.0,18.0
+lb_00523,Fc1ccc(Cn2c(F)nc3ccccc32)cc1,C14H10F2N2,244.24,3.6,17.8,0.0,3.0,2.0,18.0
+lb_00524,CCn1c(Cc2ccccc2)nc2ccccc21,C16H16N2,236.31,3.7,17.8,0.0,1.0,3.0,18.0
+lb_00525,Cc1nc2ccccc2n1/C=C\c1ccccc1,C16H14N2,234.29,3.9,17.8,0.0,1.0,2.0,18.0
+lb_00526,Cn1c(Cl)nc2cc(C(F)(F)F)ccc21,C9H6ClF3N2,234.60,3.3,17.8,0.0,4.0,0.0,15.0
+lb_00527,Cc1nc2ccccc2n1C1CCCCC1,C14H18N2,214.31,3.6,17.8,0.0,1.0,1.0,16.0
+lb_00528,CCc1nc2ccccc2n1CC(C)C,C13H18N2,202.30,3.5,17.8,0.0,1.0,3.0,15.0
+lb_00529,CCCCn1c(CC)nc2ccccc21,C13H18N2,202.30,3.5,17.8,0.0,1.0,4.0,15.0
+lb_00530,Fc1cccc(F)c1Cn1c(-c2ccccc2)nc2ccccc21,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00531,CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C17H19N3,265.35,3.5,21.1,0.0,2.0,3.0,20.0
+lb_00532,C=CCn1c(-c2ccc(C)cc2)nc2ccccc21,C17H16N2,248.32,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00533,CCc1nc2ccccc2n1Cc1ccccc1F,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00534,CCc1nc2ccccc2n1Cc1ccc(F)cc1,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00535,Fc1ccccc1Cn1c(-c2ccccc2)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00536,Fc1cccc(F)c1-c1nc2ccccc2n1Cc1ccccc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00537,Fc1ccccc1Cn1c(-c2ccccc2F)nc2ccccc21,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00538,Fc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00539,CCn1c(-c2ccc(C(C)C)cc2)nc2ccccc21,C18H20N2,264.4,4.5,17.8,0.0,1.0,3.0,20.0
+lb_00540,Cn1c(CC(C)(C)C)nc2cc(C(F)(F)F)ccc21,C14H17F3N2,270.29,4.3,17.8,0.0,4.0,2.0,19.0
+lb_00541,Cc1ccc(Cn2c(C(C)C)nc3ccccc32)cc1,C18H20N2,264.4,4.6,17.8,0.0,1.0,3.0,20.0
+lb_00542,CC(C)=CCn1c(-c2ccccc2)nc2ccccc21,C18H18N2,262.3,4.7,17.8,0.0,1.0,3.0,20.0
+lb_00543,Fc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00544,Fc1ccccc1-c1nc2ccccc2n1Cc1ccccc1,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00545,Cc1ccc(Cn2c(CO)nc3ccccc32)cc1,C16H16N2O,252.31,2.5,38.1,1.0,2.0,3.0,19.0
+lb_00546,Cn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C15H12F3N3,291.27,4.2,29.9,1.0,5.0,2.0,21.0
+lb_00547,CSc1nc2ccccc2n1Cc1ccc(C)cc1,C16H16N2S,268.4,4.2,43.1,0.0,2.0,3.0,19.0
+lb_00548,Cc1ccccc1Cn1c(CO)nc2ccccc21,C16H16N2O,252.31,2.5,38.1,1.0,2.0,3.0,19.0
+lb_00549,Fc1ccc(Cn2c(-c3ccc(F)cc3F)nc3ccccc32)c(F)c1,C20H12F4N2,356.3,5.1,17.8,0.0,5.0,3.0,26.0
+lb_00550,CC(C)(C)n1c(Cc2cccc(F)c2)nc2ccccc21,C18H19FN2,282.4,4.4,17.8,0.0,2.0,3.0,21.0
+lb_00551,CCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1,C16H19F3N2,296.33,4.9,17.8,0.0,4.0,2.0,21.0
+lb_00552,Cc1ccccc1Cc1nc2ccccc2n1Cc1ccccc1F,C22H19FN2,330.4,5.5,17.8,0.0,2.0,4.0,25.0
+lb_00553,Fc1ccc(-c2nc3ccccc3n2CCCc2ccccc2)cc1,C22H19FN2,330.4,5.4,17.8,0.0,2.0,5.0,25.0
+lb_00554,Fc1ccccc1-c1nc2ccccc2n1CCCc1ccccc1,C22H19FN2,330.4,5.4,17.8,0.0,2.0,5.0,25.0
+lb_00555,CCC(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00556,CCC(C)Cn1c(-c2ccccc2F)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00557,N#CCn1c(-c2ccc(F)c(F)c2)nc2ccccc21,C15H9F2N3,269.25,3.2,41.6,0.0,4.0,2.0,20.0
+lb_00558,Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1,C17H18N2O,266.34,2.9,38.1,1.0,2.0,3.0,20.0
+lb_00559,CSc1nc2ccccc2n1Cc1cccc(F)c1,C15H13FN2S,272.3,4.0,43.1,0.0,3.0,3.0,19.0
+lb_00560,CCCCCc1nc2ccc(C(F)(F)F)cc2n1CC,C15H19F3N2,284.32,4.9,17.8,0.0,4.0,5.0,20.0
+lb_00561,Cn1c(NCc2ccc(F)c(C(F)(F)F)c2)nc2ccccc21,C16H13F4N3,323.29,4.2,29.9,1.0,6.0,3.0,23.0
+lb_00562,CCN(CC)CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C19H28F3N3,355.4,5.1,21.1,0.0,5.0,7.0,25.0
+lb_00563,CCN(CC)CCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.0,21.1,0.0,5.0,7.0,27.0
+lb_00564,CCn1c(/C(C#N)=C/c2ccccc2C(F)(F)F)nc2ccccc21,C19H14F3N3,341.3,4.4,41.6,0.0,5.0,3.0,25.0
+lb_00565,Cc1cccc(Cn2c([C@H](C)N)nc3cc(C(F)(F)F)ccc32)c1,C18H18F3N3,333.4,3.6,43.8,1.0,5.0,3.0,24.0
+lb_00566,N#Cc1cc(Cn2c(C(F)(F)F)nc3ccccc32)ccc1-c1ccccc1,C22H14F3N3,377.4,5.3,41.6,0.0,5.0,3.0,28.0
+lb_00567,CN(C)CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C20H22F3N3,361.4,4.6,21.1,0.0,5.0,6.0,26.0
+lb_00568,FC(F)(F)c1cccc(CN2CCCn3c(nc4ccccc43)C2)c1,C19H18F3N3,345.4,3.8,21.1,0.0,5.0,2.0,25.0
+lb_00569,Cn1c(-c2cccc(N3CCN(CC(F)(F)F)CC3)c2)nc2ccccc21,C20H21F3N4,374.4,4.1,24.3,0.0,6.0,3.0,27.0
+lb_00570,N#Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1-c1ccccc1,C22H14F3N3,377.4,5.3,41.6,0.0,5.0,3.0,28.0
+lb_00571,Cc1cccc(-c2nc3ccccc3n2CCCN2CCC(F)(F)CC2)c1,C22H25F2N3,369.4,5.0,21.1,0.0,4.0,5.0,27.0
+lb_00572,CCn1c(C(C#N)=Cc2ccccc2C(F)(F)F)nc2ccccc21,C19H14F3N3,341.3,4.4,41.6,0.0,5.0,3.0,25.0
+lb_00573,Cn1c(C(C#N)=Cc2cccc(C(F)(F)F)c2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00574,Cn1c(/C(C#N)=C/c2cccc(C(F)(F)F)c2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00575,CC(c1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1,C22H24F3N3,387.4,5.0,21.1,0.0,5.0,4.0,28.0
+lb_00576,CCN(CC)CCCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,7.0,28.0
+lb_00577,CNc1nc2ccccc2n2c(-c3cccc(C(F)(F)F)c3)cnc12,C18H13F3N4,342.3,5.0,42.2,1.0,6.0,2.0,25.0
+lb_00578,CCc1cccc(CC)c1N(COC)C(=O)Cn1c(C)nc2ccccc21,C22H27N3O2,365.5,4.6,47.4,0.0,3.0,7.0,27.0
+lb_00579,CCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C21H20FN5,361.4,4.0,69.6,1.0,5.0,5.0,27.0
+lb_00580,C[C@@H]1C[C@H](n2c(Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1,C24H27F3N2,400.5,7.3,17.8,0.0,4.0,3.0,29.0
+lb_00581,CC1CC(n2c(Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1,C24H27F3N2,400.5,7.3,17.8,0.0,4.0,3.0,29.0
+lb_00582,CCN(CC)CCCn1c(-c2ccc([C@@H](NC)C(F)(F)F)cc2)nc2ccccc21,C23H29F3N4,418.5,4.7,33.1,1.0,6.0,9.0,30.0
+lb_00583,CCN(CC)CCCn1c(-c2ccc(C(NC)C(F)(F)F)cc2)nc2ccccc21,C23H29F3N4,418.5,4.7,33.1,1.0,6.0,9.0,30.0
+lb_00584,C=Cc1ccc2c(c1)nc(C)n2Cc1ccccc1CC(C)(F)F.CCc1ccc(C)cc1,C29H32F2N2,446.6,,17.8,0.0,3.0,6.0,33.0
+lb_00585,CCN(CC)CCCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21,C22H25F3N6,430.5,4.2,51.8,0.0,7.0,8.0,31.0
+lb_00586,Cn1c(CN2CCC(CCCc3cc(F)cc(C(F)(F)F)c3)CC2)nc2ccccc21,C24H27F4N3,433.5,6.1,21.1,0.0,6.0,6.0,31.0
+lb_00587,Cc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00588,Cn1c(/C(C#N)=C/c2ccc(C(F)(F)F)cc2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00589,Cc1cccc(Cn2c([C@H](C)N)nc3ccccc32)c1,C17H19N3,265.35,2.7,43.8,1.0,2.0,3.0,20.0
+lb_00590,CCc1nc2ccccc2n1CCc1ccccc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,4.0,19.0
+lb_00591,Cc1cccc(Cn2c(CC(C)C)nc3ccccc32)c1,C19H22N2,278.4,5.0,17.8,0.0,1.0,4.0,21.0
+lb_00592,CCn1c(CCc2ccccc2)nc2ccccc21,C17H18N2,250.34,4.0,17.8,0.0,1.0,4.0,19.0
+lb_00593,C=CCn1c(-c2ccccc2)nc2ccccc21,C16H14N2,234.29,3.8,17.8,0.0,1.0,3.0,18.0
+lb_00594,CC(C)c1nc2ccccc2n1Cc1ccccc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00595,CC(C)c1nc2ccccc2n1Cc1ccc(F)cc1,C17H17FN2,268.33,4.3,17.8,0.0,2.0,3.0,20.0
+lb_00596,CC(C)c1nc2ccccc2n1Cc1ccccc1F,C17H17FN2,268.33,4.3,17.8,0.0,2.0,3.0,20.0
+lb_00597,C=CCn1c(-c2ccc(F)cc2)nc2ccccc21,C16H13FN2,252.29,3.9,17.8,0.0,2.0,3.0,19.0
+lb_00598,CN(C)c1nc2ccccc2n1Cc1ccc(F)cc1,C16H16FN3,269.32,3.6,21.1,0.0,3.0,3.0,20.0
+lb_00599,CC(C)n1c(-c2ccc(N(C)C)c(C(F)(F)F)c2)nc2ccccc21,C19H20F3N3,347.4,4.8,21.1,0.0,5.0,3.0,25.0
+lb_00600,Cc1nc2ccccc2n1CCCCC1CC(c2ccc(F)cc2)=CCN1,C23H26FN3,363.5,4.4,29.9,1.0,3.0,6.0,27.0
+lb_00601,COCn1c(C(F)(F)F)nc2ccc(-c3ccccc3)cc21,C16H13F3N2O,306.28,3.9,27.1,0.0,5.0,3.0,22.0
+lb_00602,COCn1c(C(F)(F)F)nc2cc(-c3ccccc3)ccc21,C16H13F3N2O,306.28,3.9,27.1,0.0,5.0,3.0,22.0
+lb_00603,FC(F)c1nc2ccccc2n1Cc1ccccc1,C15H12F2N2,258.27,3.7,17.8,0.0,3.0,3.0,19.0
+lb_00604,Cc1nc2cc(C(C)(C)C)c(C(F)(F)F)cc2n1C,C14H17F3N2,270.29,4.4,17.8,0.0,4.0,1.0,19.0
+lb_00605,CC(c1nc2ccccc2n1C)N1CCN(c2cccc(C(F)(F)F)c2)CC1,C21H23F3N4,388.4,4.2,24.3,0.0,6.0,3.0,28.0
+lb_00606,Cn1cnc2ccccc21.Fc1cc(CN2CCCCC2)cc(C(F)(F)F)c1,C21H23F4N3,393.4,,21.1,0.0,6.0,2.0,28.0
+lb_00607,CN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1.Cn1cnc2ccccc21,C21H24F4N4,408.4,,24.3,0.0,7.0,2.0,29.0
+lb_00608,Cn1c(C(C#N)=Cc2ccc(C(F)(F)F)cc2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00609,Fc1cccc(F)c1-c1nc2ccccc2n1Cc1c(F)c(F)c(F)c(F)c1F,C20H9F7N2,410.3,5.4,17.8,0.0,8.0,3.0,29.0
+lb_00610,C=CCn1c(-c2ccccc2F)nc2ccccc21,C16H13FN2,252.29,3.9,17.8,0.0,2.0,3.0,19.0
+lb_00611,FC(F)(F)c1nc2ccccc2n1CC1CCN(Cc2ccccc2)CC1,C21H22F3N3,373.4,4.6,21.1,0.0,5.0,4.0,27.0
+lb_00612,Fc1cc(F)cc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C21H20F5N3,409.4,4.8,21.1,0.0,7.0,4.0,29.0
+lb_00613,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCCN(C)C,C22H26F3N3,389.5,5.3,21.1,0.0,5.0,7.0,28.0
+lb_00614,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)c(C)c1,C21H24F3N3,375.4,5.0,21.1,0.0,5.0,5.0,27.0
+lb_00615,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C23H28F3N3,403.5,5.7,21.1,0.0,5.0,8.0,29.0
+lb_00616,CCN(CC)CCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,6.0,28.0
+lb_00617,CCCCN(CCCC)CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C23H36F3N3,411.5,6.9,21.1,0.0,5.0,11.0,29.0
+lb_00618,CCCCN(CCCC)CCCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.2,21.1,0.0,5.0,11.0,32.0
+lb_00619,CCC(C)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.5,17.8,0.0,4.0,4.0,24.0
+lb_00620,CCC(C)n1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00621,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1C,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,3.0,23.0
+lb_00622,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1C(C)C,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,2.0,23.0
+lb_00623,CCC(C)c1nc2cc(C(F)(F)F)ccc2n1CC(C)C,C16H21F3N2,298.35,5.1,17.8,0.0,4.0,4.0,21.0
+lb_00624,CC(C)Cn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C23H21F3N2,382.4,6.8,17.8,0.0,4.0,4.0,28.0
+lb_00625,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CC(C)C)c(C)c1,C20H21F3N2,346.4,6.0,17.8,0.0,4.0,3.0,25.0
+lb_00626,FC(F)(F)c1ccc2c(c1)nc(C1CCCCC1)n2Cc1ccccc1,C21H21F3N2,358.4,6.1,17.8,0.0,4.0,3.0,26.0
+lb_00627,FC(F)(F)c1nc2ccccc2n1C(c1ccccc1)c1ccccc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00628,Cc1nc2ccccc2n1C(c1cccc(F)c1)C(C)N,C17H18FN3,283.34,3.1,43.8,1.0,3.0,3.0,21.0
+lb_00629,Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F,C14H13F3N6,322.29,2.0,95.6,2.0,8.0,2.0,23.0
+lb_00630,Fc1ccc(Cn2c(Cl)nc3ccccc32)cc1,C14H10ClFN2,260.69,4.1,17.8,0.0,2.0,2.0,18.0
+lb_00631,COCc1nc2ccccc2n1Cc1cccc(C)c1,C17H18N2O,266.34,3.1,27.1,0.0,2.0,4.0,20.0
+lb_00632,O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1,C24H25F3N4O,442.5,3.5,41.4,0.0,6.0,5.0,32.0
+lb_00633,Cc1cccc(Cn2c(C(C)O)nc3ccccc32)c1,C17H18N2O,266.34,2.9,38.1,1.0,2.0,3.0,20.0
+lb_00634,CC(C)Cn1c(-c2ccccc2Cl)nc2ccccc21,C17H17ClN2,284.8,5.0,17.8,0.0,1.0,3.0,20.0
+lb_00635,FC(F)(F)c1cc(-c2ccccc2)n2c(n1)nc1ccccc12,C17H10F3N3,313.28,5.1,30.2,0.0,5.0,1.0,23.0
+lb_00636,CCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,C23H18N2,322.4,5.4,17.8,0.0,1.0,4.0,25.0
+lb_00637,CCCCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,C25H22N2,350.5,6.3,17.8,0.0,1.0,6.0,27.0
+lb_00638,CSc1nc2ccccc2n1Cc1ccccc1F,C15H13FN2S,272.3,4.0,43.1,0.0,3.0,3.0,19.0
+lb_00639,C=CCn1c(C(C)C)nc2ccccc21,C13H16N2,200.28,3.3,17.8,0.0,1.0,3.0,15.0
+lb_00640,Cn1c(-c2cccc(-c3nc4ccccc4n3C)c2)nc2ccccc21,C22H18N4,338.4,4.3,35.6,0.0,2.0,2.0,26.0
+lb_00641,FC(F)(F)c1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)c1,C28H29F3N4,478.6,6.8,33.1,1.0,6.0,7.0,35.0
+lb_00642,COCCn1c(-c2ccc(C(C)C)cc2)nc2ccccc21,C19H22N2O,294.4,4.0,27.1,0.0,2.0,5.0,22.0
+lb_00643,CCCCn1c(CCC)nc2ccccc21,C14H20N2,216.32,3.8,17.8,0.0,1.0,5.0,16.0
+lb_00644,Nc1nc2ccccc2n1Cc1cccc(F)c1,C14H12FN3,241.26,2.8,43.8,1.0,3.0,2.0,18.0
+lb_00645,Cn1c(CCc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc2ccccc21,C24H21F3N4O,438.4,5.1,59.0,2.0,5.0,5.0,32.0
+lb_00646,CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C(F)(F)F)cc1,C27H27F3N2,436.5,7.8,17.8,0.0,4.0,6.0,32.0
+lb_00647,Cc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(C(F)(F)F)ccc32)c1,C20H22F3N3,361.4,4.5,43.8,1.0,5.0,4.0,26.0
+lb_00648,CC(C)c1ccc(N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C23H26F3N3,401.5,6.0,21.1,0.0,5.0,4.0,29.0
+lb_00649,CCc1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C20H17F3N4,370.4,4.6,33.4,0.0,6.0,3.0,27.0
+lb_00650,CC(C)(C)c1ccc(CN2CCC(n3c(C(F)(F)F)nc4ccccc43)CC2)cc1.Cl,C24H29ClF3N3,452.0,,21.1,1.0,5.0,4.0,31.0
+lb_00651,CCN(CC)CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.3,21.1,0.0,5.0,8.0,28.0
+lb_00652,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCCN(CC)CC,C24H30F3N3,417.5,6.0,21.1,0.0,5.0,9.0,30.0
+lb_00653,CCCCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C25H28FN5,417.5,6.2,69.6,1.0,5.0,9.0,31.0
+lb_00654,CCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C23H24FN5,389.5,5.1,69.6,1.0,5.0,7.0,29.0
+lb_00655,CCCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C24H26FN5,403.5,5.6,69.6,1.0,5.0,8.0,30.0
+lb_00656,FC(F)(F)c1ccc2c(c1)nc(N1CCc3ccccc3C1)n2Cc1ccccc1,C24H20F3N3,407.4,5.9,21.1,0.0,5.0,3.0,30.0
+lb_00657,NC1=NC(c2cccc(C(F)(F)F)c2)n2c(nc3ccccc32)N1,C16H12F3N5,331.29,2.8,68.2,2.0,5.0,1.0,24.0
+lb_00658,CCCn1c(NCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,6.6,29.9,1.0,5.0,6.0,28.0
+lb_00659,CC(C)c1ccc(-c2nc3ccccc3n2Cc2cccc(F)c2)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00660,CCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C22H23N5,357.5,4.3,69.6,1.0,4.0,5.0,27.0
+lb_00661,C[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00662,Cc1ccccc1Cc1nc2ccccc2n1Cc1ccc(F)cc1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,4.0,25.0
+lb_00663,CCc1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C16H22F3N3,313.36,3.9,21.1,0.0,5.0,6.0,22.0
+lb_00664,CCn1c(C2CCCCC2)nc2cc(C(F)(F)F)ccc21,C16H19F3N2,296.33,4.8,17.8,0.0,4.0,2.0,21.0
+lb_00665,CC(C)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,3.0,23.0
+lb_00666,CCn1c(C(C)(N)c2ccccc2)nc2cc(F)ccc21,C17H18FN3,283.34,2.6,43.8,1.0,3.0,3.0,21.0
+lb_00667,CCn1c(C(C)(N)c2ccccc2)nc2ccc(F)cc21,C17H18FN3,283.34,2.6,43.8,1.0,3.0,3.0,21.0
+lb_00668,CCc1nc2ccccc2n1Cc1ccc(N)cc1F,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00669,Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1,C18H20N2O,280.4,3.3,38.1,1.0,2.0,3.0,21.0
+lb_00670,CN(CCCn1c(N)nc2cc(C(F)(F)F)ccc21)CCCn1c(N)nc2cc(C(F)(F)F)ccc21,C23H25F6N7,513.5,4.3,90.9,2.0,11.0,8.0,36.0
+lb_00671,Cc1ccc(Cn2c(-c3cccc(N)c3)nc3ccccc32)cc1,C21H19N3,313.4,4.4,43.8,1.0,2.0,3.0,24.0
+lb_00672,Cc1cc(C)c(C)c(Cn2c(CCCO)nc3ccccc32)c1C,C21H26N2O,322.4,4.5,38.1,1.0,2.0,5.0,24.0
+lb_00673,Cc1ccccc1Cn1c(Cc2ccccc2)nc2ccccc21,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00674,CCCc1nc2ccccc2n1Cc1ccc(F)cc1,C17H17FN2,268.33,4.3,17.8,0.0,2.0,4.0,20.0
+lb_00675,CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C17H15FN2,266.31,4.1,17.8,0.0,2.0,3.0,20.0
+lb_00676,CCCc1nc2ccccc2n1Cc1ccccc1F,C17H17FN2,268.33,4.3,17.8,0.0,2.0,4.0,20.0
+lb_00677,Fc1ccc(Cc2nc3ccccc3n2Cc2ccc(F)c(F)c2)cc1F,C21H14F4N2,370.3,5.4,17.8,0.0,5.0,4.0,27.0
+lb_00678,CC(C)(C)Cc1nc2cc(F)ccc2n1CC(F)(F)F,C14H16F4N2,288.28,4.6,17.8,0.0,5.0,3.0,20.0
+lb_00679,FC(F)(F)c1ccc(-c2ccc(Cn3cnc4ccccc43)cc2)cc1,C21H15F3N2,352.4,5.5,17.8,0.0,4.0,3.0,26.0
+lb_00680,CC(C)(C)c1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1,C18H17F3N2,318.3,5.7,17.8,0.0,4.0,2.0,23.0
+lb_00681,CC(C)c1ccc(Cn2c(-c3ccc(C(C)C)cc3)nc3ccccc32)cc1,C26H28N2,368.5,6.9,17.8,0.0,1.0,5.0,28.0
+lb_00682,CCn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C17H15FN2,266.31,4.1,17.8,0.0,2.0,3.0,20.0
+lb_00683,Fc1ccc(-c2nc3ccccc3n2Cc2ccccc2F)cc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00684,Fc1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00685,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2C)c1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,1.0,21.0
+lb_00686,Cc1nc2ccccc2n1C(c1ccc(F)cc1)C(C)N,C17H18FN3,283.34,3.1,43.8,1.0,3.0,3.0,21.0
+lb_00687,Cc1nc2ccccc2n1C(c1ccccc1F)C(C)N,C17H18FN3,283.34,3.1,43.8,1.0,3.0,3.0,21.0
+lb_00688,CCCn1c(Nc2ccccc2C)nc2ccccc21,C17H19N3,265.35,4.5,29.9,1.0,2.0,4.0,20.0
+lb_00689,CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1,C20H24N4,320.4,3.6,24.3,0.0,3.0,4.0,24.0
+lb_00690,COCc1nc2ccccc2n1Cc1ccccc1C,C17H18N2O,266.34,3.1,27.1,0.0,2.0,4.0,20.0
+lb_00691,Cc1ccccc1Cn1c(C(C)O)nc2ccccc21,C17H18N2O,266.34,2.9,38.1,1.0,2.0,3.0,20.0
+lb_00692,Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1,C19H17N3,287.4,3.5,22.8,0.0,1.0,3.0,22.0
+lb_00693,CN(C)c1ccc(Cn2c(-c3ccc(N(C)C)cc3)nc3ccccc32)cc1,C24H26N4,370.5,4.9,24.3,0.0,3.0,5.0,28.0
+lb_00694,CCn1c(CCc2ccccc2)nc2ccccc21.Cl,C17H19ClN2,286.8,,17.8,1.0,1.0,4.0,20.0
+lb_00695,CCn1c(/C=C/c2ccccc2)nc2ccccc21,C17H16N2,248.32,4.0,17.8,0.0,1.0,3.0,19.0
+lb_00696,CCCc1nc2ccccc2n1CCc1ccccc1,C18H20N2,264.4,4.5,17.8,0.0,1.0,5.0,20.0
+lb_00697,CCc1nc2ccccc2n1CCc1ccccc1.Cl,C17H19ClN2,286.8,,17.8,1.0,1.0,4.0,20.0
+lb_00698,CCCc1nc2ccccc2n1Cc1ccccc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,4.0,19.0
+lb_00699,CC(C)c1nc2ccccc2n1CCc1ccccc1,C18H20N2,264.4,4.5,17.8,0.0,1.0,4.0,20.0
+lb_00700,Cn1c(-c2cccc(F)c2)nc2ccccc21,C14H11FN2,226.25,3.2,17.8,0.0,2.0,1.0,17.0
+lb_00701,CCCn1c(Cc2ccccc2)nc2ccccc21,C17H18N2,250.34,4.2,17.8,0.0,1.0,4.0,19.0
+lb_00702,Nc1nc2ccccc2n1Cc1ccc(F)cc1,C14H12FN3,241.26,2.6,43.8,1.0,3.0,2.0,18.0
+lb_00703,CCc1nc2ccccc2n1CCC(C)C,C14H20N2,216.32,3.9,17.8,0.0,1.0,4.0,16.0
+lb_00704,Nc1nc2ccccc2n1Cc1ccccc1F,C14H12FN3,241.26,2.8,43.8,1.0,3.0,2.0,18.0
+lb_00705,CCn1c(NCc2ccccc2)nc2ccccc21,C16H17N3,251.33,3.6,29.9,1.0,2.0,4.0,19.0
+lb_00706,CCC(C)Cn1c(C(C)C)nc2ccccc21,C15H22N2,230.35,4.2,17.8,0.0,1.0,4.0,17.0
+lb_00707,Nc1nc2ccccc2n1Cc1ccccc1,C14H13N3,223.27,2.5,43.8,1.0,2.0,2.0,17.0
+lb_00708,CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1,C28H34F3N3,469.6,7.6,21.1,0.0,5.0,3.0,34.0
+lb_00709,CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)CC1,C24H20F3N5,435.4,5.7,47.6,0.0,7.0,2.0,32.0
+lb_00710,FC(F)(F)c1nc2ccccc2n1CC1CCN(c2ccc(C3CCCCC3)cc2)CC1,C26H30F3N3,441.5,7.4,21.1,0.0,5.0,4.0,32.0
+lb_00711,CCc1nc2ccccc2n1C1N=CC(F)=CN1c1ccc(C(F)(F)F)cc1,C20H16F4N4,388.4,4.9,33.4,0.0,7.0,3.0,28.0
+lb_00712,Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.Cl,C25H31ClF3N3,466.0,,21.1,1.0,5.0,4.0,32.0
+lb_00713,Fc1cccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,4.0,28.0
+lb_00714,Fc1ccc(F)c(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C21H20F5N3,409.4,4.8,21.1,0.0,7.0,4.0,29.0
+lb_00715,Fc1ccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1F,C21H20F5N3,409.4,4.8,21.1,0.0,7.0,4.0,29.0
+lb_00716,CCN(CC)CCCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C23H28F3N3,403.5,5.8,21.1,0.0,5.0,7.0,29.0
+lb_00717,CCCCN(CCCC)CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.1,21.1,0.0,5.0,12.0,32.0
+lb_00718,CCCCN(CCCC)CCCn1c(C(CC)c2ccccc2)nc2cc(C(F)(F)F)ccc21,C28H38F3N3,473.6,7.8,21.1,0.0,5.0,13.0,34.0
+lb_00719,CC(c1nc2ccccc2n1C(F)F)N1CCN(c2cccc(C(F)(F)F)c2)CC1,C21H21F5N4,424.4,5.0,24.3,0.0,8.0,4.0,30.0
+lb_00720,Cn1c(CN2CCC(c3ccccc3C(F)(F)F)CC2)nc2ccccc21,C21H22F3N3,373.4,4.4,21.1,0.0,5.0,3.0,27.0
+lb_00721,CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)cc1,C30H36N2,424.6,8.6,17.8,0.0,1.0,7.0,32.0
+lb_00722,Cc1nc2cc(F)ccc2n1CCCN1CCN(Cc2ccccc2)CC1,C22H27FN4,366.5,3.6,24.3,0.0,4.0,6.0,27.0
+lb_00723,FC(F)(F)c1nc2ccccc2n1CC1CCCN1Cc1ccccc1,C20H20F3N3,359.4,4.4,21.1,0.0,5.0,4.0,26.0
+lb_00724,FC(F)(F)c1nc2ccccc2n1CC1CCN(Cc2ccccc2)C1,C20H20F3N3,359.4,4.2,21.1,0.0,5.0,4.0,26.0
+lb_00725,Cc1cccc(Cn2c([C@@H](N)C(C)C)nc3ccccc32)c1,C19H23N3,293.4,3.7,43.8,1.0,2.0,4.0,22.0
+lb_00726,Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2CCc1ccccc1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,4.0,25.0
+lb_00727,CC1(CC(F)(F)F)Cn2c(nc3ccccc32)-c2ccccc21,C18H15F3N2,316.3,4.9,17.8,0.0,4.0,1.0,23.0
+lb_00728,CC(C)c1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00729,CC(C)c1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00730,CC(C)c1ccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00731,Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1,C20H23N3,305.4,3.8,21.1,0.0,2.0,4.0,23.0
+lb_00732,CC(Cl)c1nc2ccccc2n1CCc1cccc(F)c1,C17H16ClFN2,302.8,4.3,17.8,0.0,2.0,4.0,21.0
+lb_00733,Cn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C20H15F3N2,340.3,5.5,17.8,0.0,4.0,2.0,25.0
+lb_00734,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1C(C)C,C20H21F3N2,346.4,5.7,17.8,0.0,4.0,4.0,25.0
+lb_00735,CCn1c(CNCc2cccc(F)c2)nc2ccccc21,C17H18FN3,283.34,2.7,29.9,1.0,3.0,5.0,21.0
+lb_00736,CCc1nc2ccccc2n1Cc1ccc(F)cc1CN,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00737,CCc1nc2ccccc2n1Cc1cc(F)ccc1CN,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00738,CN(Cc1nc2cc(C(F)(F)F)ccc2n1C)c1ccccc1,C17H16F3N3,319.32,4.0,21.1,0.0,5.0,3.0,23.0
+lb_00739,CC(C)Cn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C19H23N3,293.4,4.5,21.1,0.0,2.0,4.0,22.0
+lb_00740,CC(C)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00741,CC(C)Cc1nc2ccccc2n1Cc1ccccc1F,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00742,FC(F)(F)c1cccc(-c2cccc(-n3cnc4ccccc43)c2)c1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00743,CCCCn1c(C(=S)c2ccccc2)nc2ccccc21,C18H18N2S,294.4,4.9,49.9,0.0,2.0,5.0,21.0
+lb_00744,Fc1cccc(F)c1-c1nc2ccccc2n1CC1C=CC=C1,C19H14F2N2,308.3,4.7,17.8,0.0,3.0,3.0,23.0
+lb_00745,CCN(CC)c1nc2ccccc2n1Cc1ccc(F)cc1,C18H20FN3,297.4,4.3,21.1,0.0,3.0,5.0,22.0
+lb_00746,Cc1nc2ccccc2n1C(C)C(N)c1ccc(F)cc1,C17H18FN3,283.34,2.9,43.8,1.0,3.0,3.0,21.0
+lb_00747,CCn1c(C(N)c2ccc(F)cc2)nc2ccccc21,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00748,CCn1c(C(N)c2ccccc2F)nc2ccccc21,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00749,CCSc1nc2ccccc2n1Cc1ccccc1F,C16H15FN2S,286.4,4.3,43.1,0.0,3.0,4.0,20.0
+lb_00750,CC(O)c1nc2ccccc2n1Cc1ccc(F)cc1,C16H15FN2O,270.30,2.7,38.1,1.0,3.0,3.0,20.0
+lb_00751,CN(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C22H21N3,327.4,4.8,21.1,0.0,2.0,4.0,25.0
+lb_00752,C=C(C)Cn1c(-c2ccc(N)cc2)nc2ccccc21,C17H17N3,263.34,3.8,43.8,1.0,2.0,3.0,20.0
+lb_00753,COCc1nc2ccccc2n1Cc1ccc(F)cc1,C16H15FN2O,270.30,2.8,27.1,0.0,3.0,4.0,20.0
+lb_00754,CC(O)c1nc2ccccc2n1Cc1ccccc1F,C16H15FN2O,270.30,2.7,38.1,1.0,3.0,3.0,20.0
+lb_00755,CC(C)Cn1c(Cc2ccccc2)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00756,CC(C)Cc1nc2ccccc2n1Cc1ccccc1,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00757,CC(C)c1ccc(Cn2c(Cl)nc3ccccc32)cc1,C17H17ClN2,284.8,5.1,17.8,0.0,1.0,3.0,20.0
+lb_00758,Cc1cc2nc(C)n(Cc3ccc(F)cc3)c2cc1C,C17H17FN2,268.33,4.3,17.8,0.0,2.0,2.0,20.0
+lb_00759,Cn1c(-c2ccc(F)cc2F)nc2ccccc21,C14H10F2N2,244.24,3.3,17.8,0.0,3.0,1.0,18.0
+lb_00760,Fc1cccc(F)c1Cc1nc2ccccc2n1Cc1c(F)cccc1F,C21H14F4N2,370.3,5.4,17.8,0.0,5.0,4.0,27.0
+lb_00761,FC(F)=C(F)c1nc2ccccc2n1Cc1ccccc1,C16H11F3N2,288.27,3.8,17.8,0.0,4.0,3.0,21.0
+lb_00762,CCCn1c(CCc2ccccc2)nc2ccccc21,C18H20N2,264.4,4.5,17.8,0.0,1.0,5.0,20.0
+lb_00763,CC(O)c1nc2ccccc2n1Cc1ccccc1,C16H16N2O,252.31,2.6,38.1,1.0,2.0,3.0,19.0
+lb_00764,CC(=O)c1nc2ccccc2n1Cc1ccccc1,C16H14N2O,250.29,3.1,34.9,0.0,2.0,3.0,19.0
+lb_00765,C=CCn1c(CCC)nc2ccccc21,C13H16N2,200.28,3.4,17.8,0.0,1.0,4.0,15.0
+lb_00766,COCc1nc2ccccc2n1Cc1ccccc1,C16H16N2O,252.31,2.7,27.1,0.0,2.0,4.0,19.0
+lb_00767,FC(F)(F)c1cc(-c2cn3ccccc3n2)cc(C(F)(F)F)c1,C15H8F6N2,330.23,5.2,17.3,0.0,7.0,1.0,23.0
+lb_00768,CCCCCCCn1c(CCCCCC)nc2ccccc21,C20H32N2,300.5,7.1,17.8,0.0,1.0,11.0,22.0
+lb_00769,c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1,C21H18N2,298.4,5.0,17.8,0.0,1.0,4.0,23.0
+lb_00770,Cn1c(-c2ccc(F)cc2)nc2ccccc21,C14H11FN2,226.25,3.2,17.8,0.0,2.0,1.0,17.0
+lb_00771,Cn1c(-c2ccccc2F)nc2ccccc21,C14H11FN2,226.25,3.2,17.8,0.0,2.0,1.0,17.0
+lb_00772,Cn1c(-c2c(F)cccc2F)nc2ccccc21,C14H10F2N2,244.24,3.3,17.8,0.0,3.0,1.0,18.0
+lb_00773,Cc1cccc(-c2nc3ccccc3n2C)c1,C15H14N2,222.28,3.5,17.8,0.0,1.0,1.0,17.0
+lb_00774,ClCc1nc2ccccc2n1Cc1ccccc1,C15H13ClN2,256.73,3.5,17.8,0.0,1.0,3.0,18.0
+lb_00775,Nc1nc2ccccc2n1CCc1ccccc1,C15H15N3,237.30,2.8,43.8,1.0,2.0,3.0,18.0
+lb_00776,Cn1c(-c2ccccc2)nc2ccccc21,C14H12N2,208.26,3.1,17.8,0.0,1.0,1.0,16.0
+lb_00777,Cc1nc2cc3ccccc3cc2n1C,C13H12N2,196.25,2.7,17.8,0.0,1.0,0.0,15.0
+lb_00778,CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1.Cl.Cl,C28H36Cl2F3N3,542.5,,21.1,2.0,5.0,3.0,36.0
+lb_00779,Cc1cccc(Cn2c([C@@H](N)CC(C)C)nc3cc(C(F)(F)F)ccc32)c1,C21H24F3N3,375.4,4.9,43.8,1.0,5.0,5.0,27.0
+lb_00780,CCC[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1,C20H22F3N3,361.4,4.5,43.8,1.0,5.0,5.0,26.0
+lb_00781,Cn1cnc2ccccc21.Fc1cc(CN2CCC(F)(F)CC2)cc(C(F)(F)F)c1,C21H21F6N3,429.4,,21.1,0.0,8.0,2.0,30.0
+lb_00782,CN(C)CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C24H24F3N3,411.5,5.9,21.1,0.0,5.0,6.0,30.0
+lb_00783,CCN(CC)CCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C25H26F3N3,425.5,6.2,21.1,0.0,5.0,7.0,31.0
+lb_00784,CCCCN(CCCC)CCCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C27H36F3N3,459.6,7.5,21.1,0.0,5.0,11.0,33.0
+lb_00785,CCc1nc2ccc(C)cc2n1CCCCNc1cccc(C(F)(F)F)c1,C21H24F3N3,375.4,5.8,29.9,1.0,5.0,7.0,27.0
+lb_00786,FC(F)(F)c1cccc(-c2nc3ccccc3n2C(c2ccccc2)c2nc3ccccc3[nH]2)c1,C28H19F3N4,468.5,6.9,46.5,1.0,5.0,4.0,35.0
+lb_00787,CC(C)(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12,C21H19F2N3O,367.4,3.9,46.9,1.0,4.0,3.0,27.0
+lb_00788,Cn1c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C20H20F3N5S,419.5,4.0,68.4,1.0,6.0,2.0,29.0
+lb_00789,FC(F)(F)c1nc2ccccc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1,C22H15F3N6,420.4,4.8,72.3,1.0,7.0,4.0,31.0
+lb_00790,Fc1ccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,4.0,28.0
+lb_00791,Fc1ccccc1CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,4.0,28.0
+lb_00792,FC(F)(F)c1nc2ccccc2n1CC1CCCCN1Cc1ccccc1,C21H22F3N3,373.4,4.7,21.1,0.0,5.0,4.0,27.0
+lb_00793,CCN1CCC(N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)CC1,C21H29F3N4,394.5,4.2,24.3,0.0,6.0,3.0,28.0
+lb_00794,C[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1,C17H15F4N3,337.31,3.3,43.8,1.0,6.0,3.0,24.0
+lb_00795,CCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C25H29N5,399.5,5.9,69.6,1.0,4.0,8.0,30.0
+lb_00796,CCCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C26H31N5,413.6,6.4,69.6,1.0,4.0,9.0,31.0
+lb_00797,CCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C24H27N5,385.5,5.4,69.6,1.0,4.0,7.0,29.0
+lb_00798,Cc1cccc(Cn2c(CN3CCCCC3)nc3ccccc32)c1,C21H25N3,319.4,4.1,21.1,0.0,2.0,4.0,24.0
+lb_00799,Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1.Cl.Cl,C20H25Cl2N3,378.3,,21.1,2.0,2.0,4.0,25.0
+lb_00800,Cc1ccc(Cn2c(/C=C/c3ccc(F)cc3)nc3ccccc32)cc1,C23H19FN2,342.4,5.8,17.8,0.0,2.0,4.0,26.0
+lb_00801,Cc1ccc(Cn2c(C=Cc3ccc(F)cc3)nc3ccccc32)cc1,C23H19FN2,342.4,5.8,17.8,0.0,2.0,4.0,26.0
+lb_00802,CN(C)CCn1c(Cc2cccc(F)c2)nc2ccccc21,C18H20FN3,297.4,3.5,21.1,0.0,3.0,5.0,22.0
+lb_00803,Cc1ccc(/C=C/c2nc3ccccc3n2Cc2ccccc2F)cc1,C23H19FN2,342.4,5.8,17.8,0.0,2.0,4.0,26.0
+lb_00804,CCc1nc2cc(C(F)(F)F)ccc2n1CCCN(CC)CC,C17H24F3N3,327.4,4.2,21.1,0.0,5.0,7.0,23.0
+lb_00805,CCN(CC)CCn1c(C(C)C)nc2cc(C(F)(F)F)ccc21,C17H24F3N3,327.4,4.2,21.1,0.0,5.0,6.0,23.0
+lb_00806,CCCc1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C17H24F3N3,327.4,4.2,21.1,0.0,5.0,7.0,23.0
+lb_00807,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1C(C)CC,C21H23F3N2,360.4,6.2,17.8,0.0,4.0,5.0,26.0
+lb_00808,CCCn1c(C2CCCCC2)nc2cc(C(F)(F)F)ccc21,C17H21F3N2,310.36,5.4,17.8,0.0,4.0,3.0,22.0
+lb_00809,CCc1nc2ccccc2n1Cc1cc(CN)ccc1F,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00810,CCc1nc2ccccc2n1Cc1ccc(CN)cc1F,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00811,Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1,C22H21N3,327.4,4.9,29.9,1.0,2.0,5.0,25.0
+lb_00812,FC(F)(F)c1cc(-c2nc3cccnc3n2C2CCCC2)cc(C(F)(F)F)c1,C19H15F6N3,399.3,5.3,30.7,0.0,8.0,2.0,28.0
+lb_00813,CCC(O)c1nc2ccccc2n1Cc1cc(C)ccc1C,C19H22N2O,294.4,3.8,38.1,1.0,2.0,4.0,22.0
+lb_00814,CC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C18H20FN3,297.4,3.4,43.8,1.0,3.0,4.0,22.0
+lb_00815,Cc1ccc(C)c(Cn2c(CCCO)nc3ccccc32)c1,C19H22N2O,294.4,3.7,38.1,1.0,2.0,5.0,22.0
+lb_00816,C=CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C18H19N3,277.4,4.0,21.1,0.0,2.0,4.0,21.0
+lb_00817,C=C(Cn1cnc2ccccc21)c1ccc(C(F)(F)F)cc1,C17H13F3N2,302.29,5.0,17.8,0.0,4.0,3.0,22.0
+lb_00818,CCCCc1nc2ccccc2n1Cc1ccccc1F,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00819,CCc1ccc(Cn2c(C(F)(F)F)nc3cc(C)ccc32)cc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,3.0,23.0
+lb_00820,Cc1n(Cc2ccccc2)c2cc(C(F)(F)F)ccc2[n+]1C,C17H16F3N2+,305.32,4.4,8.8,0.0,3.0,2.0,22.0
+lb_00821,CCCCc1nc2ccccc2n1Cc1ccc(F)cc1,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00822,CCCn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C18H17FN2,280.3,4.7,17.8,0.0,2.0,4.0,21.0
+lb_00823,CCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C18H17FN2,280.3,4.7,17.8,0.0,2.0,4.0,21.0
+lb_00824,CC(Cl)c1nc2ccccc2n1CCc1ccc(F)cc1,C17H16ClFN2,302.8,4.3,17.8,0.0,2.0,4.0,21.0
+lb_00825,CC(Cl)c1nc2ccccc2n1CCc1ccccc1F,C17H16ClFN2,302.8,4.3,17.8,0.0,2.0,4.0,21.0
+lb_00826,CCC(C)n1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C16H21F3N2,298.35,5.3,17.8,0.0,4.0,3.0,21.0
+lb_00827,CCn1c(CNCc2ccccc2F)nc2ccccc21,C17H18FN3,283.34,2.7,29.9,1.0,3.0,5.0,21.0
+lb_00828,CCn1c(CNCc2ccc(F)cc2)nc2ccccc21,C17H18FN3,283.34,2.7,29.9,1.0,3.0,5.0,21.0
+lb_00829,Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21,C20H23N3,305.4,3.8,21.1,0.0,2.0,4.0,23.0
+lb_00830,Cc1ccc(Cn2c(CCCO)nc3ccccc32)cc1,C18H20N2O,280.4,3.4,38.1,1.0,2.0,5.0,21.0
+lb_00831,CCc1nc2ccccc2n1CCCCNc1ccccc1,C19H23N3,293.4,4.6,29.9,1.0,2.0,7.0,22.0
+lb_00832,CCCn1c(NCc2ccccc2C)nc2ccccc21,C18H21N3,279.4,4.4,29.9,1.0,2.0,5.0,21.0
+lb_00833,Cc1ccccc1Cn1c(CCCO)nc2ccccc21,C18H20N2O,280.4,3.4,38.1,1.0,2.0,5.0,21.0
+lb_00834,Fc1ccc(Cn2c(-c3ccccn3)nc3ccccc32)cc1,C19H14FN3,303.3,3.8,30.7,0.0,3.0,3.0,23.0
+lb_00835,CCCn1c(/C=C/c2ccccc2)nc2ccccc21,C18H18N2,262.3,4.6,17.8,0.0,1.0,4.0,20.0
+lb_00836,CC(C)Cc1nc2ccccc2n1CCc1ccccc1,C19H22N2,278.4,5.0,17.8,0.0,1.0,5.0,21.0
+lb_00837,CCCCc1nc2ccccc2n1Cc1ccccc1,C18H20N2,264.4,4.8,17.8,0.0,1.0,5.0,20.0
+lb_00838,CCCCn1c(Cc2ccccc2)nc2ccccc21,C18H20N2,264.4,4.6,17.8,0.0,1.0,5.0,20.0
+lb_00839,CC(C)(C)c1ccc(-n2c(C(F)(F)F)nc3ccc(C(C)(C)C)cc32)cc1,C22H25F3N2,374.4,7.4,17.8,0.0,4.0,3.0,27.0
+lb_00840,Cn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(F)c(F)cc21,C15H9F5N2,312.24,4.2,17.8,0.0,6.0,1.0,22.0
+lb_00841,FCCn1c(C#Cc2ccccc2)nc2ccccc21,C17H13FN2,264.30,3.8,17.8,0.0,2.0,4.0,20.0
+lb_00842,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C)cc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,1.0,21.0
+lb_00843,CC(C)n1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C15H19F3N2,284.32,4.7,17.8,0.0,4.0,2.0,20.0
+lb_00844,CC(=O)c1nc2ccccc2n1CCc1ccccc1,C17H16N2O,264.32,3.3,34.9,0.0,2.0,4.0,20.0
+lb_00845,OCc1nc2ccccc2n1Cc1ccccc1F,C15H13FN2O,256.27,2.3,38.1,1.0,3.0,3.0,19.0
+lb_00846,C=CCn1c(C(CC)CC)nc2ccccc21,C15H20N2,228.33,4.1,17.8,0.0,1.0,5.0,17.0
+lb_00847,COCc1nc2ccccc2n1CCc1ccccc1,C17H18N2O,266.34,3.0,27.1,0.0,2.0,5.0,20.0
+lb_00848,CCn1c(CN(C)c2ccccc2)nc2ccccc21,C17H19N3,265.35,3.4,21.1,0.0,2.0,4.0,20.0
+lb_00849,OCc1nc2ccccc2n1Cc1ccc(F)cc1,C15H13FN2O,256.27,2.3,38.1,1.0,3.0,3.0,19.0
+lb_00850,CC(C)(C)c1ccc2nc(-c3ccccc3)n(O)c2c1,C17H18N2O,266.34,4.9,38.1,1.0,2.0,2.0,20.0
+lb_00851,NCc1cccc(Cn2c(N)nc3ccccc32)c1,C15H16N4,252.31,1.4,69.9,2.0,3.0,3.0,19.0
+lb_00852,CC(O)c1nc2ccccc2n1CCc1ccccc1,C17H18N2O,266.34,2.9,38.1,1.0,2.0,4.0,20.0
+lb_00853,NCc1nc2ccccc2n1Cc1ccc(F)cc1,C15H14FN3,255.29,2.0,43.8,1.0,3.0,3.0,19.0
+lb_00854,c1ccc(CCn2c(Cc3ccccc3)nc3ccccc32)cc1,C22H20N2,312.4,5.3,17.8,0.0,1.0,5.0,24.0
+lb_00855,NCc1nc2ccccc2n1Cc1ccccc1,C15H15N3,237.30,1.9,43.8,1.0,2.0,3.0,18.0
+lb_00856,Fc1cc(C(F)(F)F)ccc1CCCCN1CCn2c(nc3ccccc32)C1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,5.0,28.0
+lb_00857,CCC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1,C21H24F3N3,375.4,4.9,43.8,1.0,5.0,5.0,27.0
+lb_00858,CCc1ccc2nc(C)n(C3=NC=CCN3c3ccc(C(F)(F)F)cc3)c2c1,C21H19F3N4,384.4,5.0,33.4,0.0,5.0,3.0,28.0
+lb_00859,CCc1ccc2nc(C)n(C3N=CC=CN3c3ccc(C(F)(F)F)cc3)c2c1,C21H19F3N4,384.4,5.0,33.4,0.0,6.0,3.0,28.0
+lb_00860,Fc1cccc(Cn2c(N3CCC(c4ccccc4C(F)(F)F)CC3)nc3ccccc32)c1,C26H23F4N3,453.5,6.7,21.1,0.0,6.0,4.0,33.0
+lb_00861,CC[C@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1,C21H24F3N3,375.4,4.9,43.8,1.0,5.0,5.0,27.0
+lb_00862,FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2C[C@@H]1CCCN2CCCC[C@H]12,C24H26F3N3,413.5,5.6,21.1,0.0,5.0,3.0,30.0
+lb_00863,CC(C)=CCCC(C)CCn1c(-c2ccccc2F)nc2ccccc21,C23H27FN2,350.5,6.8,17.8,0.0,2.0,7.0,26.0
+lb_00864,C=C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)Cc2nc3ccccc3n21,C20H18F3N3,357.4,4.2,21.1,0.0,5.0,3.0,26.0
+lb_00865,CCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(F)(F)CC)ccc21,C26H26F2N2,404.5,7.1,17.8,0.0,3.0,5.0,30.0
+lb_00866,FC(F)(F)c1nc2ccccc2n1CC1CCCN(Cc2ccccc2)C1,C21H22F3N3,373.4,4.6,21.1,0.0,5.0,4.0,27.0
+lb_00867,CC(C)Cc1ccc(C(C)(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1,C27H29ClN2,417.0,8.1,17.8,0.0,1.0,6.0,30.0
+lb_00868,Cc1cccc(C(C)(C)C)c1NC(=O)Cn1c(-c2ccccc2)nc2ccccc21,C26H27N3O,397.5,6.1,46.9,1.0,2.0,5.0,30.0
+lb_00869,Cn1c(C(F)F)nc2ccccc21,C9H8F2N2,182.17,2.1,17.8,0.0,3.0,1.0,13.0
+lb_00870,Cc1ccc(NCc2nc3ccccc3n2Cc2ccc(F)cc2F)cc1,C22H19F2N3,363.4,5.1,29.9,1.0,4.0,5.0,27.0
+lb_00871,Cn1c(CN2CCN(c3ccccc3C(F)(F)F)CC2)nc2ccccc21,C20H21F3N4,374.4,3.8,24.3,0.0,6.0,3.0,27.0
+lb_00872,CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(C)c1,C19H23N3,293.4,3.6,43.8,1.0,2.0,5.0,22.0
+lb_00873,Cc1cccc(Cn2c([C@@H](N)CC(C)C)nc3ccccc32)c1,C20H25N3,307.4,4.0,43.8,1.0,2.0,5.0,23.0
+lb_00874,CCCn1c(CNCc2cccc(F)c2)nc2ccccc21,C18H20FN3,297.4,3.3,29.9,1.0,3.0,6.0,22.0
+lb_00875,CCc1nc2ccc(CCCc3cccc(C(F)(F)F)c3)cc2n1C,C20H21F3N2,346.4,5.9,17.8,0.0,4.0,5.0,25.0
+lb_00876,CN1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1,C20H22FN3,323.4,3.7,21.1,0.0,3.0,3.0,24.0
+lb_00877,Cc1ccc(Cn2c(CN3CCC(F)(F)CC3)nc3ccccc32)cc1,C21H23F2N3,355.4,4.4,21.1,0.0,4.0,4.0,26.0
+lb_00878,CC(c1nc2ccccc2n1Cc1ccccc1F)N1CCCCCC1,C22H26FN3,351.5,4.6,21.1,0.0,3.0,4.0,26.0
+lb_00879,CC(c1nc2ccccc2n1Cc1ccc(F)cc1)N1CCCCCC1,C22H26FN3,351.5,4.6,21.1,0.0,3.0,4.0,26.0
+lb_00880,CCCc1nc2cc(C(F)(F)F)ccc2n1CCCN(C)C,C16H22F3N3,313.36,3.8,21.1,0.0,5.0,6.0,22.0
+lb_00881,CCC(C)n1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00882,CC(C)Cn1c(C2CCCCC2)nc2cc(C(F)(F)F)ccc21,C18H23F3N2,324.4,5.8,17.8,0.0,4.0,3.0,23.0
+lb_00883,CCc1nc2ccccc2n1Cc1cc(C#N)ccc1F,C17H14FN3,279.31,3.7,41.6,0.0,3.0,3.0,21.0
+lb_00884,Cc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1,C22H28N4,348.5,4.4,24.3,0.0,3.0,4.0,26.0
+lb_00885,CC(C)(CC#N)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,C20H20ClN3,337.8,4.8,41.6,0.0,2.0,5.0,24.0
+lb_00886,Cc1ccc(Cn2c(-c3cccc(C#N)c3)nc3ccccc32)cc1,C22H17N3,323.4,4.8,41.6,0.0,2.0,3.0,25.0
+lb_00887,CC(C)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.1,17.8,0.0,2.0,4.0,22.0
+lb_00888,C=C(C)Cn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C19H21N3,291.4,4.6,21.1,0.0,2.0,4.0,22.0
+lb_00889,CCCCCc1nc2ccccc2n1Cc1ccccc1F,C19H21FN2,296.4,5.4,17.8,0.0,2.0,6.0,22.0
+lb_00890,Cc1n(Cc2ccccc2)c2cc(C(F)(F)F)ccc2[n+]1C.[Br-],C17H16BrF3N2,385.2,,8.8,0.0,4.0,2.0,23.0
+lb_00891,CCn1c(C(N)Cc2ccc(F)cc2)nc2ccccc21,C17H18FN3,283.34,2.7,43.8,1.0,3.0,4.0,21.0
+lb_00892,CCCCCc1nc2ccccc2n1Cc1c(F)cccc1F,C19H20F2N2,314.4,5.5,17.8,0.0,3.0,6.0,23.0
+lb_00893,Cc1cc(F)cc(C)c1CNCc1nc2ccccc2n1C,C18H20FN3,297.4,3.2,29.9,1.0,3.0,4.0,22.0
+lb_00894,FC(F)(F)CC1Cn2c(nc3ccccc32)-c2ccccc21,C17H13F3N2,302.29,4.3,17.8,0.0,4.0,1.0,22.0
+lb_00895,CCCCCc1nc2ccccc2n1Cc1ccc(F)cc1,C19H21FN2,296.4,5.4,17.8,0.0,2.0,6.0,22.0
+lb_00896,CC(C)Cn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.1,17.8,0.0,2.0,4.0,22.0
+lb_00897,Fc1ccc(-c2nc3ccccc3n2C/C=C/c2ccccc2)cc1,C22H17FN2,328.4,5.4,17.8,0.0,2.0,4.0,25.0
+lb_00898,Fc1ccccc1-c1nc2ccccc2n1C/C=C/c1ccccc1,C22H17FN2,328.4,5.4,17.8,0.0,2.0,4.0,25.0
+lb_00899,Fc1ccc(-c2nc3ccccc3n2Cc2cccc3ccccc23)cc1,C24H17FN2,352.4,6.0,17.8,0.0,2.0,3.0,27.0
+lb_00900,Fc1ccccc1-c1nc2ccccc2n1Cc1cccc2ccccc12,C24H17FN2,352.4,6.0,17.8,0.0,2.0,3.0,27.0
+lb_00901,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2C(C)C)c1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,2.0,23.0
+lb_00902,CC(c1nc2ccccc2n1Cc1ccccc1)N1CCCCC1,C21H25N3,319.4,4.2,21.1,0.0,2.0,4.0,24.0
+lb_00903,Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21.Cl.Cl,C20H25Cl2N3,378.3,,21.1,2.0,2.0,4.0,25.0
+lb_00904,Cc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl,C20H25Cl2N3,378.3,,21.1,2.0,2.0,4.0,25.0
+lb_00905,CCCn1c(NCc2ccccc2F)nc2ccccc21,C17H18FN3,283.34,4.2,29.9,1.0,3.0,5.0,21.0
+lb_00906,CCc1ccc(-c2nc3ccccc3n2Cc2ccccc2)nc1,C21H19N3,313.4,4.5,30.7,0.0,2.0,4.0,24.0
+lb_00907,Cc1ccccc1NCc1nc2ccccc2n1Cc1ccccc1,C22H21N3,327.4,4.9,29.9,1.0,2.0,5.0,25.0
+lb_00908,CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21,C19H20N2,276.4,5.0,17.8,0.0,1.0,4.0,21.0
+lb_00909,Fc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00910,C=C(C)Cn1c(Cc2ccccc2)nc2ccccc21,C18H18N2,262.3,4.8,17.8,0.0,1.0,4.0,20.0
+lb_00911,CCCCCc1nc2ccccc2n1Cc1ccccc1,C19H22N2,278.4,5.3,17.8,0.0,1.0,6.0,21.0
+lb_00912,Cn1c(-c2ccc(C(F)(F)F)cc2F)nc2cc(C(F)(F)F)ccc21,C16H9F7N2,362.24,5.0,17.8,0.0,8.0,1.0,25.0
+lb_00913,Cn1c(Cc2ccc(F)cc2F)nc2ccccc21,C15H12F2N2,258.27,3.6,17.8,0.0,3.0,2.0,19.0
+lb_00914,CC(C)c1ccc(Cn2c(N)nc3ccccc32)cc1,C17H19N3,265.35,3.7,43.8,1.0,2.0,3.0,20.0
+lb_00915,Cc1cccc(CCc2nc3ccccc3n2C)c1,C17H18N2,250.34,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00916,CC(c1ccc(C(C)(C)C)cc1)c1nc2ccccc2n1C,C20H24N2,292.4,5.4,17.8,0.0,1.0,3.0,22.0
+lb_00917,C=CCn1c(-c2ccc(N)cc2)nc2ccccc21,C16H15N3,249.31,3.2,43.8,1.0,2.0,3.0,19.0
+lb_00918,CCc1ccccc1Nc1nc2ccccc2n1CC,C17H19N3,265.35,4.4,29.9,1.0,2.0,4.0,20.0
+lb_00919,Fc1ccccc1Cn1c(C2CC2)nc2ccccc21,C17H15FN2,266.31,3.7,17.8,0.0,2.0,3.0,20.0
+lb_00920,CCCn1c(-c2ccccc2F)nc2cc3nc(-c4ccccc4F)n(CCC)c3cc21,C26H24F2N4,430.5,6.1,35.6,0.0,4.0,6.0,32.0
+lb_00921,CC(C)c1nc2ccccc2n1Cc1ccccc1Cl,C17H17ClN2,284.8,4.8,17.8,0.0,1.0,3.0,20.0
+lb_00922,FC(F)(F)c1ccc2c(c1)ncn2Cc1ccccc1,C15H11F3N2,276.26,3.9,17.8,0.0,4.0,2.0,20.0
+lb_00923,CCCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C23H16F12N2,548.4,8.1,17.8,0.0,13.0,5.0,37.0
+lb_00924,CCN(CC)CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C26H28F3N3,439.5,6.6,21.1,0.0,5.0,8.0,32.0
+lb_00925,Cl.FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2CC1CCCN2CCCCC12,C24H27ClF3N3,449.9,,21.1,1.0,5.0,3.0,31.0
+lb_00926,Cc1ccc(-c2nc3ccccc3n2C(F)F)cc1,C15H12F2N2,258.27,4.3,17.8,0.0,3.0,2.0,19.0
+lb_00927,Cn1c(-c2ccccc2-c2ccccc2F)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,2.0,23.0
+lb_00928,Cc1cccc2nc(CN3CCC(c4ccc(C(F)(F)F)cc4)CC3)n(C)c12,C22H24F3N3,387.4,4.8,21.1,0.0,5.0,3.0,28.0
+lb_00929,Cn1c(C(F)(F)F)nc2cc(C(C)(C)C)ccc21,C13H15F3N2,256.27,4.0,17.8,0.0,4.0,1.0,18.0
+lb_00930,CC(C)c1nc2ccccc2n1C1=NC=CCN1c1ccc(C(F)(F)F)cc1,C21H19F3N4,384.4,5.0,33.4,0.0,5.0,3.0,28.0
+lb_00931,CC(C)c1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C21H19F3N4,384.4,4.9,33.4,0.0,6.0,3.0,28.0
+lb_00932,Cc1nc2ccc(F)cc2n1C1N=CC(F)=CN1c1ccc(C(F)(F)F)cc1,C19H13F5N4,392.3,4.6,33.4,0.0,8.0,2.0,28.0
+lb_00933,Cc1nc2ccc(F)cc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C19H14F4N4,374.3,4.3,33.4,0.0,7.0,2.0,27.0
+lb_00934,C=Cc1nc2ccccc2n1Cc1ccccc1,C16H14N2,234.29,3.8,17.8,0.0,1.0,3.0,18.0
+lb_00935,Cc1ccc(-c2nc3ccccc3n2C)c(C)c1,C16H16N2,236.31,3.8,17.8,0.0,1.0,1.0,18.0
+lb_00936,CCC(c1ccccc1)c1nc2ccccc2n1C,C17H18N2,250.34,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00937,FC(F)(F)c1nc2ccccc2n1CC1CCN(C/C=C/c2ccccc2)CC1,C23H24F3N3,399.5,5.2,21.1,0.0,5.0,5.0,29.0
+lb_00938,CCC(C)n1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C23H21F3N2,382.4,6.8,17.8,0.0,4.0,4.0,28.0
+lb_00939,OCc1nc2ccccc2n1CCc1ccccc1,C16H16N2O,252.31,2.5,38.1,1.0,2.0,4.0,19.0
+lb_00940,c1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1,C21H19N3,313.4,4.8,29.9,1.0,2.0,5.0,24.0
+lb_00941,Cl.Cl.NCc1nc2ccccc2n1Cc1ccccc1,C15H17Cl2N3,310.2,,43.8,3.0,2.0,3.0,20.0
+lb_00942,CC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1,C19H19F4N3,365.4,4.3,43.8,1.0,6.0,4.0,26.0
+lb_00943,c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1,C17H16N2,248.32,3.6,17.8,0.0,1.0,3.0,19.0
+lb_00944,FC(F)(F)c1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,C22H15F3N6,420.4,4.8,72.3,1.0,7.0,4.0,31.0
+lb_00945,CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C18H20FN3,297.4,3.3,43.8,1.0,3.0,5.0,22.0
+lb_00946,CCC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(C)c1,C20H25N3,307.4,4.0,43.8,1.0,2.0,5.0,23.0
+lb_00947,Cc1nc2cc(F)ccc2n1CCCN1CCC(c2ccc(F)cc2)CC1,C22H25F2N3,369.4,4.6,21.1,0.0,4.0,5.0,27.0
+lb_00948,Cc1ccc(Cn2c(CN3CC[C@@H](F)C3)nc3ccccc32)cc1,C20H22FN3,323.4,3.8,21.1,0.0,3.0,4.0,24.0
+lb_00949,Cc1ccc(Cn2c(CN3CC[C@H](F)C3)nc3ccccc32)cc1,C20H22FN3,323.4,3.8,21.1,0.0,3.0,4.0,24.0
+lb_00950,CCC(C)(c1ccccc1-c1nc2ccccc2n1-c1ccccc1)[C@@H](C)F,C25H25FN2,372.5,7.0,17.8,0.0,2.0,5.0,28.0
+lb_00951,CCC(C)c1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,5.0,27.0
+lb_00952,CCC(C)c1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,5.0,27.0
+lb_00953,CCCc1nc2cc(C(F)(F)F)ccc2n1CCCN(CC)CC,C18H26F3N3,341.4,4.6,21.1,0.0,5.0,8.0,24.0
+lb_00954,CCC(C)c1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C18H26F3N3,341.4,4.5,21.1,0.0,5.0,7.0,24.0
+lb_00955,CC[C@@H](CN(C)Cc1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,4.8,21.1,0.0,5.0,6.0,26.0
+lb_00956,CC[C@H](CN(C)Cc1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,4.8,21.1,0.0,5.0,6.0,26.0
+lb_00957,CCC(CN(C)Cc1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,4.8,21.1,0.0,5.0,6.0,26.0
+lb_00958,CN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,C21H25FN4,352.4,4.2,24.3,0.0,4.0,4.0,26.0
+lb_00959,CC(C)C[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C19H22FN3,311.4,3.7,43.8,1.0,3.0,5.0,23.0
+lb_00960,Cc1ccccc1-c1nc2ccccc2n1C,C15H14N2,222.28,3.5,17.8,0.0,1.0,1.0,17.0
+lb_00961,Cn1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc21,C20H16N2,284.4,4.7,17.8,0.0,1.0,2.0,22.0
+lb_00962,Cc1ccc(-c2nc3ccccc3n2C)cc1,C15H14N2,222.28,3.5,17.8,0.0,1.0,1.0,17.0
+lb_00963,CCCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.0,17.8,0.0,2.0,5.0,22.0
+lb_00964,Cc1cccc(/C(=N\C(F)(F)F)n2cnc3ccccc32)c1,C16H12F3N3,303.28,4.6,30.2,0.0,5.0,2.0,22.0
+lb_00965,Cn1c(NCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21,C20H22F3N3,361.4,5.8,29.9,1.0,5.0,4.0,26.0
+lb_00966,CCn1c(C)[n+](Cc2ccccc2)c2ccc(C(F)(F)F)cc21,C18H18F3N2+,319.3,4.7,8.8,0.0,3.0,3.0,23.0
+lb_00967,CCN(CC)Cn1c(C=Cc2ccc(C)cc2)nc2ccccc21,C21H25N3,319.4,4.9,21.1,0.0,2.0,6.0,24.0
+lb_00968,CCCCn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.0,17.8,0.0,2.0,5.0,22.0
+lb_00969,CN(Cc1ccccc1)c1nc2ccccc2n1Cc1ccc(F)cc1,C22H20FN3,345.4,5.1,21.1,0.0,3.0,5.0,26.0
+lb_00970,N#CCc1nc2ccccc2n1Cc1cccc(F)c1F,C16H11F2N3,283.27,2.9,41.6,0.0,4.0,3.0,21.0
+lb_00971,Cc1ccc(Cn2c(CC3CCCC3)nc3ccccc32)cc1,C21H24N2,304.4,5.9,17.8,0.0,1.0,4.0,23.0
+lb_00972,Cn1cc(-c2nc3ccccc3n2Cc2ccccc2)ccc1=O,C20H17N3O,315.4,2.7,38.1,0.0,2.0,3.0,24.0
+lb_00973,FC(F)(F)c1cccc(Cn2c(C(F)(F)F)nc3cc(Cl)c(Cl)cc32)c1,C16H8Cl2F6N2,413.1,6.1,17.8,0.0,7.0,2.0,26.0
+lb_00974,Cc1ccc(Cn2c(-c3ccc(C#N)cc3)nc3ccccc32)cc1,C22H17N3,323.4,4.8,41.6,0.0,2.0,3.0,25.0
+lb_00975,Fc1ccc(-c2nc3ccccc3n2CN2CCOCC2)cc1,C18H18FN3O,311.4,2.9,30.3,0.0,4.0,3.0,23.0
+lb_00976,CCCn1c(-c2ccc(F)c(C(F)(F)F)c2)nc2cc3nc(-c4ccc(F)c(C(F)(F)F)c4)n(CCC)c3cc21,C28H22F8N4,566.5,7.9,35.6,0.0,10.0,6.0,40.0
+lb_00977,CN1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,C19H21FN4,324.4,3.4,24.3,0.0,4.0,3.0,24.0
+lb_00978,CCCCN(CCCC)CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C30H36F3N3,495.6,8.4,21.1,0.0,5.0,12.0,36.0
+lb_00979,CC(C)c1nc2ccccc2n1Cc1cccc2ccccc12,C21H20N2,300.4,5.4,17.8,0.0,1.0,3.0,23.0
+lb_00980,Fc1ccccc1Cn1c(Cc2ccccc2)nc2ccccc21,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00981,Cn1c(-c2ccccc2-c2cccc(F)c2)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,2.0,23.0
+lb_00982,CCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc1ccccc1,C31H46N2,446.7,11.8,17.8,0.0,1.0,18.0,33.0
+lb_00983,CCCCCCCn1c(Cc2ccccc2)nc2ccccc21,C21H26N2,306.4,6.2,17.8,0.0,1.0,8.0,23.0
+lb_00984,CCCCn1c(/C=C/c2ccccc2)nc2ccccc21,C19H20N2,276.4,4.9,17.8,0.0,1.0,5.0,21.0
+lb_00985,Fc1ccc(Cn2c(CCc3ccccc3)nc3ccccc32)cc1,C22H19FN2,330.4,5.4,17.8,0.0,2.0,5.0,25.0
+lb_00986,NCCn1c(Cc2ccc(F)cc2)nc2ccccc21,C16H16FN3,269.32,2.5,43.8,1.0,3.0,4.0,20.0
+lb_00987,CCC(O)c1nc2ccccc2n1CCc1ccccc1,C18H20N2O,280.4,3.4,38.1,1.0,2.0,5.0,21.0
+lb_00988,CN1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1,C19H22N4,306.4,3.3,24.3,0.0,3.0,3.0,23.0
+lb_00989,Cn1c(-c2ccc(N)cc2)nc2cc(C(F)(F)F)ccc21,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,1.0,21.0
+lb_00990,CCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21,C17H15ClN2,282.8,4.7,17.8,0.0,1.0,3.0,20.0
+lb_00991,FC(F)(F)c1cccc(C2CCN(CCCCn3cnc4ccccc43)CC2)c1,C23H26F3N3,401.5,5.2,21.1,0.0,5.0,6.0,29.0
+lb_00992,Cn1c(-c2ccccc2-c2ccc(F)cc2)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,2.0,23.0
+lb_00993,CC(C)n1c(-c2ccc(F)cc2)nc2ccccc21,C16H15FN2,254.30,3.9,17.8,0.0,2.0,2.0,19.0
+lb_00994,Cn1c(-c2ccccc2)nc2c(C(F)(F)F)cccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00995,Cc1ccccc1CCc1nc2ccccc2n1C,C17H18N2,250.34,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00996,CC(C)n1c(-c2ccccc2F)nc2ccccc21,C16H15FN2,254.30,3.9,17.8,0.0,2.0,2.0,19.0
+lb_00997,CCn1c(-c2ccccc2)nc2cc(C)ccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00998,OCCn1c(Cc2ccccc2)nc2ccccc21,C16H16N2O,252.31,2.6,38.1,1.0,2.0,4.0,19.0
+lb_00999,Cn1c(-c2cccc(N)c2)nc2ccccc21,C14H13N3,223.27,2.4,43.8,1.0,2.0,1.0,17.0

ligands/prelim_set_mdm2_4hg7/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_nutlin3a_prelim,4HG7,NUT,NUT,Cc1nc2ccccc2n1CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,4HG7

ligands/prelim_set_mdm2_4hg7/similarity_distribution.csv

@@ -0,0 +1,21 @@
+bin_left,bin_right,count,fraction
+0.0,0.05,0,0.0
+0.05,0.1,0,0.0
+0.1,0.15000000000000002,0,0.0
+0.15000000000000002,0.2,0,0.0
+0.2,0.25,0,0.0
+0.25,0.30000000000000004,0,0.0
+0.30000000000000004,0.35000000000000003,552,0.552
+0.35000000000000003,0.4,285,0.285
+0.4,0.45,111,0.111
+0.45,0.5,40,0.04
+0.5,0.55,8,0.008
+0.55,0.6000000000000001,2,0.002
+0.6000000000000001,0.65,0,0.0
+0.65,0.7000000000000001,1,0.001
+0.7000000000000001,0.75,0,0.0
+0.75,0.8,0,0.0
+0.8,0.8500000000000001,0,0.0
+0.8500000000000001,0.9,0,0.0
+0.9,0.9500000000000001,0,0.0
+0.9500000000000001,1.0,1,0.001

ligands/prelim_three_sets_manifest.json

@@ -0,0 +1,32 @@
+{
+  "run_name": "prepare_three_new_sets",
+  "datasets": [
+    {
+      "ligands_dir": "data/ligands/prelim_set_egfr_4wkq",
+      "target_path": "data/targets/prelim_set_egfr_4wkq/egfr_4wkq.pdb",
+      "shared_library": "data/ligands/prelim_set_egfr_4wkq/shared_library_shuffled.csv",
+      "reference_csv": "data/ligands/prelim_set_egfr_4wkq/reference_ligands.csv",
+      "reference_id": "ref_gefitinib_prelim",
+      "reference_comp_id": "IRE",
+      "library_size": 1000
+    },
+    {
+      "ligands_dir": "data/ligands/prelim_set_abl1_1iep",
+      "target_path": "data/targets/prelim_set_abl1_1iep/abl1_1iep.pdb",
+      "shared_library": "data/ligands/prelim_set_abl1_1iep/shared_library_shuffled.csv",
+      "reference_csv": "data/ligands/prelim_set_abl1_1iep/reference_ligands.csv",
+      "reference_id": "ref_imatinib_prelim",
+      "reference_comp_id": "STI",
+      "library_size": 1000
+    },
+    {
+      "ligands_dir": "data/ligands/prelim_set_mdm2_4hg7",
+      "target_path": "data/targets/prelim_set_mdm2_4hg7/mdm2_4hg7.pdb",
+      "shared_library": "data/ligands/prelim_set_mdm2_4hg7/shared_library_shuffled.csv",
+      "reference_csv": "data/ligands/prelim_set_mdm2_4hg7/reference_ligands.csv",
+      "reference_id": "ref_nutlin3a_prelim",
+      "reference_comp_id": "NUT",
+      "library_size": 1000
+    }
+  ]
+}

ligands/smoke_ligands.csv

@@ -0,0 +1,7 @@
+ligand_id,smiles
+smk_001,CCO
+smk_002,CCN(CC)CC
+smk_003,c1ccccc1O
+smk_004,CC(=O)Oc1ccccc1C(=O)O
+smk_005,CN1CCC(CC1)C2=CN=CC=C2
+smk_006,CC(C)NCC(O)CO

targets/mdm2_1ycr_excerpt.pdb

@@ -0,0 +1,1161 @@
+HEADER    COMPLEX (ONCOGENE PROTEIN/PEPTIDE)      30-SEP-96   1YCR              
+TITLE     MDM2 BOUND TO THE TRANSACTIVATION DOMAIN OF P53                       
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: MDM2;                                                      
+COMPND   3 CHAIN: A;                                                            
+COMPND   4 FRAGMENT: RESIDUES 17 - 125;                                         
+COMPND   5 SYNONYM: MDM2;                                                       
+COMPND   6 ENGINEERED: YES;                                                     
+COMPND   7 MOL_ID: 2;                                                           
+COMPND   8 MOLECULE: P53;                                                       
+COMPND   9 CHAIN: B;                                                            
+COMPND  10 FRAGMENT: RESIDUES 15 - 29;                                          
+COMPND  11 ENGINEERED: YES                                                      
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
+SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
+SOURCE   4 ORGANISM_TAXID: 9606;                                                
+SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
+SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
+SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PET3D;                                    
+SOURCE   8 MOL_ID: 2                                                            
+KEYWDS    ANTI-ONCOGENE, DNA-BINDING, TRANSCRIPTION REGULATION, NUCLEAR         
+KEYWDS   2 PROTEIN, COMPLEX (ONCOGENE PROTEIN-PEPTIDE), PHOSPHORYLATION,        
+KEYWDS   3 ACTIVATOR, COMPLEX (ONCOGENE PROTEIN-PEPTIDE) COMPLEX                
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    P.H.KUSSIE,N.P.PAVLETICH                                              
+REVDAT   5   14-FEB-24 1YCR    1       REMARK                                   
+REVDAT   4   14-AUG-19 1YCR    1       REMARK                                   
+REVDAT   3   17-JUL-19 1YCR    1       REMARK                                   
+REVDAT   2   24-FEB-09 1YCR    1       VERSN                                    
+REVDAT   1   19-NOV-97 1YCR    0                                                
+JRNL        AUTH   P.H.KUSSIE,S.GORINA,V.MARECHAL,B.ELENBAAS,J.MOREAU,          
+JRNL        AUTH 2 A.J.LEVINE,N.P.PAVLETICH                                     
+JRNL        TITL   STRUCTURE OF THE MDM2 ONCOPROTEIN BOUND TO THE P53 TUMOR     
+JRNL        TITL 2 SUPPRESSOR TRANSACTIVATION DOMAIN.                           
+JRNL        REF    SCIENCE                       V. 274   948 1996              
+JRNL        REFN                   ISSN 0036-8075                               
+JRNL        PMID   8875929                                                      
+JRNL        DOI    10.1126/SCIENCE.274.5289.948                                 
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    2.60 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : X-PLOR 3.1                                           
+REMARK   3   AUTHORS     : BRUNGER                                              
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : 1.000                          
+REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
+REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
+REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
+REMARK   3   NUMBER OF REFLECTIONS             : 3293                           
+REMARK   3                                                                      
+REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
+REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
+REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
+REMARK   3   R VALUE            (WORKING SET) : 0.200                           
+REMARK   3   FREE R VALUE                     : 0.276                           
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
+REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
+REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
+REMARK   3                                                                      
+REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
+REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
+REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
+REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
+REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
+REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
+REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
+REMARK   3   BIN FREE R VALUE                    : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
+REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
+REMARK   3                                                                      
+REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
+REMARK   3   PROTEIN ATOMS            : 818                                     
+REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
+REMARK   3   HETEROGEN ATOMS          : 0                                       
+REMARK   3   SOLVENT ATOMS            : 0                                       
+REMARK   3                                                                      
+REMARK   3  B VALUES.                                                           
+REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
+REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
+REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
+REMARK   3    B11 (A**2) : NULL                                                 
+REMARK   3    B22 (A**2) : NULL                                                 
+REMARK   3    B33 (A**2) : NULL                                                 
+REMARK   3    B12 (A**2) : NULL                                                 
+REMARK   3    B13 (A**2) : NULL                                                 
+REMARK   3    B23 (A**2) : NULL                                                 
+REMARK   3                                                                      
+REMARK   3  ESTIMATED COORDINATE ERROR.                                         
+REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
+REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
+REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
+REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
+REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
+REMARK   3   BOND LENGTHS                 (A) : 0.013                           
+REMARK   3   BOND ANGLES            (DEGREES) : 1.550                           
+REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
+REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
+REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  NCS MODEL : NULL                                                    
+REMARK   3                                                                      
+REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
+REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
+REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  PARAMETER FILE  1  : NULL                                           
+REMARK   3  TOPOLOGY FILE  1   : NULL                                           
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
+REMARK   4                                                                      
+REMARK   4 1YCR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
+REMARK 100 THE DEPOSITION ID IS D_1000177367.                                   
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : 25-JUL-96                          
+REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
+REMARK 200  PH                             : NULL                               
+REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : N                                  
+REMARK 200  RADIATION SOURCE               : NULL                               
+REMARK 200  BEAMLINE                       : NULL                               
+REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
+REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
+REMARK 200  MONOCHROMATOR                  : NULL                               
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
+REMARK 200  DETECTOR MANUFACTURER          : RIGAKU                             
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL                                
+REMARK 200  DATA SCALING SOFTWARE          : NULL                               
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 3559                               
+REMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               
+REMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.0                               
+REMARK 200  DATA REDUNDANCY                : 4.500                              
+REMARK 200  R MERGE                    (I) : 0.05200                            
+REMARK 200  R SYM                      (I) : NULL                               
+REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
+REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
+REMARK 200  R SYM FOR SHELL            (I) : NULL                               
+REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
+REMARK 200 SOFTWARE USED: X-PLOR 3.1                                            
+REMARK 200 STARTING MODEL: NULL                                                 
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): 41.03                                     
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X,-Y,Z+1/2                                             
+REMARK 290       3555   -X,Y,-Z+1/2                                             
+REMARK 290       4555   X,-Y,-Z                                                 
+REMARK 290       5555   X+1/2,Y+1/2,Z                                           
+REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
+REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
+REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
+REMARK 290                                                                      
+REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
+REMARK 290           MMM -> TRANSLATION VECTOR                                  
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
+REMARK 290 RELATED MOLECULES.                                                   
+REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       27.42650            
+REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       27.42650            
+REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       21.70700            
+REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       50.27300            
+REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       21.70700            
+REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       50.27300            
+REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       27.42650            
+REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       21.70700            
+REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       50.27300            
+REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       27.42650            
+REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       21.70700            
+REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       50.27300            
+REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290                                                                      
+REMARK 290 REMARK: NULL                                                         
+REMARK 300                                                                      
+REMARK 300 BIOMOLECULE: 1                                                       
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
+REMARK 300 BURIED SURFACE AREA.                                                 
+REMARK 350                                                                      
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
+REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 1                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 1440 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 5440 ANGSTROM**2                        
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 465                                                                      
+REMARK 465 MISSING RESIDUES                                                     
+REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
+REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
+REMARK 465                                                                      
+REMARK 465   M RES C SSSEQI                                                     
+REMARK 465     SER A    17                                                      
+REMARK 465     GLN A    18                                                      
+REMARK 465     ILE A    19                                                      
+REMARK 465     PRO A    20                                                      
+REMARK 465     ALA A    21                                                      
+REMARK 465     SER A    22                                                      
+REMARK 465     GLU A    23                                                      
+REMARK 465     GLN A    24                                                      
+REMARK 465     VAL A   110                                                      
+REMARK 465     ASN A   111                                                      
+REMARK 465     GLN A   112                                                      
+REMARK 465     GLN A   113                                                      
+REMARK 465     GLU A   114                                                      
+REMARK 465     SER A   115                                                      
+REMARK 465     SER A   116                                                      
+REMARK 465     ASP A   117                                                      
+REMARK 465     SER A   118                                                      
+REMARK 465     GLY A   119                                                      
+REMARK 465     THR A   120                                                      
+REMARK 465     SER A   121                                                      
+REMARK 465     VAL A   122                                                      
+REMARK 465     SER A   123                                                      
+REMARK 465     GLU A   124                                                      
+REMARK 465     ASN A   125                                                      
+REMARK 465     SER B    15                                                      
+REMARK 465     GLN B    16                                                      
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: TORSION ANGLES                                             
+REMARK 500                                                                      
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI        PSI       PHI                                   
+REMARK 500    ALA A  43       90.74    -69.28                                   
+REMARK 500    ARG A  65       45.24     28.06                                   
+REMARK 500    GLN A  71       79.07   -105.81                                   
+REMARK 500    CYS A  77       18.22   -140.46                                   
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+DBREF  1YCR A   17   125  UNP    Q00987   MDM2_HUMAN      17    125             
+DBREF  1YCR B   15    29  UNP    P04637   P53_HUMAN       15     29             
+SEQRES   1 A  109  SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG          
+SEQRES   2 A  109  PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY          
+SEQRES   3 A  109  ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE          
+SEQRES   4 A  109  TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP          
+SEQRES   5 A  109  GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU          
+SEQRES   6 A  109  LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS          
+SEQRES   7 A  109  GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU          
+SEQRES   8 A  109  VAL VAL VAL ASN GLN GLN GLU SER SER ASP SER GLY THR          
+SEQRES   9 A  109  SER VAL SER GLU ASN                                          
+SEQRES   1 B   15  SER GLN GLU THR PHE SER ASP LEU TRP LYS LEU LEU PRO          
+SEQRES   2 B   15  GLU ASN                                                      
+HELIX    1   1 PRO A   32  VAL A   41  1                                  10    
+HELIX    2   2 MET A   50  THR A   63  1                                  14    
+HELIX    3   3 LEU A   81  PHE A   86  1                                   6    
+HELIX    4   4 HIS A   96  ASN A  106  1                                  11    
+HELIX    5   5 PHE B   19  LEU B   25  1                                   7    
+SHEET    1   A 2 ILE A  74  TYR A  76  0                                        
+SHEET    2   A 2 SER A  90  SER A  92 -1  N  PHE A  91   O  VAL A  75           
+CRYST1   43.414  100.546   54.853  90.00  90.00  90.00 C 2 2 21      8          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      0.023034  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  0.009946  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.018231        0.00000                         
+ATOM      1  N   GLU A  25      10.801 -12.147  -5.180  1.00 49.08           N  
+ATOM      2  CA  GLU A  25      11.124 -13.382  -4.414  1.00 50.43           C  
+ATOM      3  C   GLU A  25      11.769 -12.878  -3.130  1.00 49.75           C  
+ATOM      4  O   GLU A  25      11.175 -12.047  -2.441  1.00 49.34           O  
+ATOM      5  CB  GLU A  25      12.075 -14.259  -5.228  1.00 53.69           C  
+ATOM      6  CG  GLU A  25      11.564 -14.543  -6.638  1.00 57.47           C  
+ATOM      7  CD  GLU A  25      12.414 -15.556  -7.397  1.00 61.03           C  
+ATOM      8  OE1 GLU A  25      12.439 -16.745  -6.995  1.00 61.91           O  
+ATOM      9  OE2 GLU A  25      13.043 -15.163  -8.409  1.00 62.06           O  
+ATOM     10  N   THR A  26      12.965 -13.355  -2.800  1.00 49.81           N  
+ATOM     11  CA  THR A  26      13.656 -12.864  -1.611  1.00 48.43           C  
+ATOM     12  C   THR A  26      14.518 -11.718  -2.102  1.00 44.63           C  
+ATOM     13  O   THR A  26      15.519 -11.956  -2.778  1.00 45.84           O  
+ATOM     14  CB  THR A  26      14.598 -13.915  -1.009  1.00 49.13           C  
+ATOM     15  OG1 THR A  26      15.478 -14.396  -2.032  1.00 49.45           O  
+ATOM     16  CG2 THR A  26      13.804 -15.068  -0.397  1.00 49.70           C  
+ATOM     17  N   LEU A  27      14.081 -10.486  -1.869  1.00 38.63           N  
+ATOM     18  CA  LEU A  27      14.863  -9.337  -2.294  1.00 35.16           C  
+ATOM     19  C   LEU A  27      15.877  -8.978  -1.213  1.00 32.59           C  
+ATOM     20  O   LEU A  27      15.495  -8.696  -0.082  1.00 30.66           O  
+ATOM     21  CB  LEU A  27      13.960  -8.146  -2.616  1.00 32.87           C  
+ATOM     22  CG  LEU A  27      13.336  -8.100  -4.010  1.00 29.89           C  
+ATOM     23  CD1 LEU A  27      13.942  -6.978  -4.794  1.00 29.32           C  
+ATOM     24  CD2 LEU A  27      13.546  -9.397  -4.744  1.00 27.86           C  
+ATOM     25  N   VAL A  28      17.162  -9.063  -1.553  1.00 30.41           N  
+ATOM     26  CA  VAL A  28      18.243  -8.753  -0.623  1.00 26.97           C  
+ATOM     27  C   VAL A  28      19.056  -7.585  -1.146  1.00 29.59           C  
+ATOM     28  O   VAL A  28      18.977  -7.247  -2.329  1.00 29.91           O  
+ATOM     29  CB  VAL A  28      19.188  -9.980  -0.384  1.00 20.37           C  
+ATOM     30  CG1 VAL A  28      18.428 -11.110   0.261  1.00 17.22           C  
+ATOM     31  CG2 VAL A  28      19.819 -10.441  -1.688  1.00 19.17           C  
+ATOM     32  N   ARG A  29      19.785  -6.941  -0.241  1.00 33.20           N  
+ATOM     33  CA  ARG A  29      20.650  -5.812  -0.577  1.00 37.19           C  
+ATOM     34  C   ARG A  29      22.031  -6.257  -0.132  1.00 34.37           C  
+ATOM     35  O   ARG A  29      22.238  -6.530   1.050  1.00 35.05           O  
+ATOM     36  CB  ARG A  29      20.239  -4.577   0.213  1.00 46.45           C  
+ATOM     37  CG  ARG A  29      20.885  -3.295  -0.264  1.00 56.87           C  
+ATOM     38  CD  ARG A  29      20.354  -2.071   0.489  1.00 62.95           C  
+ATOM     39  NE  ARG A  29      18.892  -1.904   0.445  1.00 67.51           N  
+ATOM     40  CZ  ARG A  29      18.168  -1.674  -0.657  1.00 69.80           C  
+ATOM     41  NH1 ARG A  29      18.743  -1.578  -1.853  1.00 70.00           N  
+ATOM     42  NH2 ARG A  29      16.853  -1.509  -0.560  1.00 70.00           N  
+ATOM     43  N   PRO A  30      22.976  -6.407  -1.075  1.00 32.61           N  
+ATOM     44  CA  PRO A  30      24.328  -6.842  -0.726  1.00 31.66           C  
+ATOM     45  C   PRO A  30      25.179  -5.801   0.008  1.00 31.16           C  
+ATOM     46  O   PRO A  30      25.136  -4.598  -0.297  1.00 33.84           O  
+ATOM     47  CB  PRO A  30      24.915  -7.215  -2.086  1.00 31.15           C  
+ATOM     48  CG  PRO A  30      24.291  -6.227  -2.989  1.00 31.13           C  
+ATOM     49  CD  PRO A  30      22.853  -6.222  -2.532  1.00 32.34           C  
+ATOM     50  N   LYS A  31      25.928  -6.279   0.997  1.00 26.84           N  
+ATOM     51  CA  LYS A  31      26.812  -5.440   1.782  1.00 25.65           C  
+ATOM     52  C   LYS A  31      27.962  -4.950   0.897  1.00 25.77           C  
+ATOM     53  O   LYS A  31      28.271  -5.569  -0.123  1.00 24.89           O  
+ATOM     54  CB  LYS A  31      27.298  -6.203   3.022  1.00 27.30           C  
+ATOM     55  CG  LYS A  31      26.247  -6.219   4.140  1.00 28.71           C  
+ATOM     56  CD  LYS A  31      26.650  -7.040   5.370  1.00 31.15           C  
+ATOM     57  CE  LYS A  31      25.543  -6.988   6.439  1.00 31.90           C  
+ATOM     58  NZ  LYS A  31      25.561  -8.096   7.463  1.00 32.60           N  
+ATOM     59  N   PRO A  32      28.632  -3.852   1.294  1.00 27.32           N  
+ATOM     60  CA  PRO A  32      29.752  -3.210   0.585  1.00 28.83           C  
+ATOM     61  C   PRO A  32      30.758  -4.109  -0.155  1.00 28.49           C  
+ATOM     62  O   PRO A  32      30.962  -3.960  -1.368  1.00 26.97           O  
+ATOM     63  CB  PRO A  32      30.415  -2.397   1.693  1.00 30.47           C  
+ATOM     64  CG  PRO A  32      29.249  -1.972   2.513  1.00 29.36           C  
+ATOM     65  CD  PRO A  32      28.486  -3.257   2.637  1.00 27.44           C  
+ATOM     66  N   LEU A  33      31.405  -5.018   0.569  1.00 28.99           N  
+ATOM     67  CA  LEU A  33      32.370  -5.908  -0.059  1.00 30.75           C  
+ATOM     68  C   LEU A  33      31.709  -6.751  -1.160  1.00 29.16           C  
+ATOM     69  O   LEU A  33      32.216  -6.834  -2.292  1.00 28.31           O  
+ATOM     70  CB  LEU A  33      33.014  -6.811   1.000  1.00 34.41           C  
+ATOM     71  CG  LEU A  33      34.513  -6.663   1.322  1.00 36.11           C  
+ATOM     72  CD1 LEU A  33      34.816  -5.269   1.837  1.00 35.52           C  
+ATOM     73  CD2 LEU A  33      34.923  -7.714   2.356  1.00 36.44           C  
+ATOM     74  N   LEU A  34      30.544  -7.316  -0.838  1.00 26.60           N  
+ATOM     75  CA  LEU A  34      29.801  -8.160  -1.765  1.00 24.24           C  
+ATOM     76  C   LEU A  34      29.264  -7.399  -2.961  1.00 23.47           C  
+ATOM     77  O   LEU A  34      29.189  -7.933  -4.068  1.00 24.63           O  
+ATOM     78  CB  LEU A  34      28.655  -8.872  -1.044  1.00 23.85           C  
+ATOM     79  CG  LEU A  34      27.797  -9.797  -1.918  1.00 22.79           C  
+ATOM     80  CD1 LEU A  34      28.677 -10.890  -2.495  1.00 20.28           C  
+ATOM     81  CD2 LEU A  34      26.620 -10.369  -1.110  1.00 22.38           C  
+ATOM     82  N   LEU A  35      28.892  -6.149  -2.747  1.00 22.96           N  
+ATOM     83  CA  LEU A  35      28.366  -5.336  -3.833  1.00 23.98           C  
+ATOM     84  C   LEU A  35      29.470  -5.044  -4.855  1.00 26.54           C  
+ATOM     85  O   LEU A  35      29.231  -5.039  -6.069  1.00 27.25           O  
+ATOM     86  CB  LEU A  35      27.784  -4.054  -3.268  1.00 22.75           C  
+ATOM     87  CG  LEU A  35      26.684  -3.377  -4.074  1.00 23.66           C  
+ATOM     88  CD1 LEU A  35      27.195  -2.000  -4.438  1.00 26.56           C  
+ATOM     89  CD2 LEU A  35      26.257  -4.189  -5.304  1.00 21.58           C  
+ATOM     90  N   LYS A  36      30.678  -4.830  -4.340  1.00 28.69           N  
+ATOM     91  CA  LYS A  36      31.883  -4.570  -5.132  1.00 31.72           C  
+ATOM     92  C   LYS A  36      32.209  -5.825  -5.981  1.00 31.71           C  
+ATOM     93  O   LYS A  36      32.513  -5.730  -7.173  1.00 33.69           O  
+ATOM     94  CB  LYS A  36      33.029  -4.269  -4.166  1.00 35.41           C  
+ATOM     95  CG  LYS A  36      34.359  -4.005  -4.810  1.00 39.49           C  
+ATOM     96  CD  LYS A  36      35.454  -4.022  -3.755  1.00 43.89           C  
+ATOM     97  CE  LYS A  36      35.130  -3.090  -2.589  1.00 46.95           C  
+ATOM     98  NZ  LYS A  36      36.283  -2.868  -1.655  1.00 47.38           N  
+ATOM     99  N   LEU A  37      32.162  -6.990  -5.339  1.00 27.34           N  
+ATOM    100  CA  LEU A  37      32.387  -8.279  -5.983  1.00 24.68           C  
+ATOM    101  C   LEU A  37      31.378  -8.413  -7.125  1.00 25.88           C  
+ATOM    102  O   LEU A  37      31.711  -8.866  -8.216  1.00 23.86           O  
+ATOM    103  CB  LEU A  37      32.113  -9.371  -4.943  1.00 25.16           C  
+ATOM    104  CG  LEU A  37      32.290 -10.884  -5.107  1.00 26.21           C  
+ATOM    105  CD1 LEU A  37      31.802 -11.369  -6.456  1.00 27.27           C  
+ATOM    106  CD2 LEU A  37      33.737 -11.232  -4.901  1.00 26.79           C  
+ATOM    107  N   LEU A  38      30.130  -8.030  -6.846  1.00 30.28           N  
+ATOM    108  CA  LEU A  38      29.030  -8.111  -7.813  1.00 29.47           C  
+ATOM    109  C   LEU A  38      29.248  -7.215  -9.012  1.00 31.49           C  
+ATOM    110  O   LEU A  38      29.178  -7.680 -10.151  1.00 31.19           O  
+ATOM    111  CB  LEU A  38      27.696  -7.777  -7.134  1.00 24.98           C  
+ATOM    112  CG  LEU A  38      26.681  -8.896  -6.865  1.00 20.36           C  
+ATOM    113  CD1 LEU A  38      27.327 -10.238  -6.748  1.00 17.92           C  
+ATOM    114  CD2 LEU A  38      25.941  -8.569  -5.596  1.00 20.85           C  
+ATOM    115  N   LYS A  39      29.521  -5.934  -8.756  1.00 33.42           N  
+ATOM    116  CA  LYS A  39      29.764  -4.979  -9.833  1.00 34.82           C  
+ATOM    117  C   LYS A  39      30.869  -5.531 -10.710  1.00 35.75           C  
+ATOM    118  O   LYS A  39      30.754  -5.535 -11.939  1.00 37.32           O  
+ATOM    119  CB  LYS A  39      30.171  -3.603  -9.293  1.00 38.06           C  
+ATOM    120  CG  LYS A  39      29.133  -2.935  -8.392  1.00 41.92           C  
+ATOM    121  CD  LYS A  39      27.729  -3.178  -8.919  1.00 44.44           C  
+ATOM    122  CE  LYS A  39      26.630  -2.584  -8.055  1.00 46.35           C  
+ATOM    123  NZ  LYS A  39      26.391  -1.133  -8.324  1.00 46.80           N  
+ATOM    124  N   SER A  40      31.889  -6.096 -10.069  1.00 36.07           N  
+ATOM    125  CA  SER A  40      33.022  -6.663 -10.783  1.00 36.72           C  
+ATOM    126  C   SER A  40      32.586  -7.569 -11.941  1.00 37.40           C  
+ATOM    127  O   SER A  40      33.299  -7.675 -12.944  1.00 39.94           O  
+ATOM    128  CB  SER A  40      33.939  -7.422  -9.816  1.00 37.52           C  
+ATOM    129  OG  SER A  40      33.633  -8.802  -9.782  1.00 39.51           O  
+ATOM    130  N   VAL A  41      31.416  -8.202 -11.824  1.00 34.16           N  
+ATOM    131  CA  VAL A  41      30.957  -9.077 -12.896  1.00 30.18           C  
+ATOM    132  C   VAL A  41      29.807  -8.535 -13.711  1.00 29.68           C  
+ATOM    133  O   VAL A  41      29.119  -9.299 -14.378  1.00 32.08           O  
+ATOM    134  CB  VAL A  41      30.651 -10.512 -12.411  1.00 26.76           C  
+ATOM    135  CG1 VAL A  41      31.934 -11.220 -12.068  1.00 26.46           C  
+ATOM    136  CG2 VAL A  41      29.764 -10.488 -11.204  1.00 25.44           C  
+ATOM    137  N   GLY A  42      29.618  -7.220 -13.684  1.00 27.40           N  
+ATOM    138  CA  GLY A  42      28.554  -6.605 -14.461  1.00 26.98           C  
+ATOM    139  C   GLY A  42      27.242  -6.280 -13.771  1.00 29.87           C  
+ATOM    140  O   GLY A  42      26.435  -5.515 -14.299  1.00 31.25           O  
+ATOM    141  N   ALA A  43      27.006  -6.857 -12.599  1.00 31.86           N  
+ATOM    142  CA  ALA A  43      25.767  -6.605 -11.863  1.00 33.11           C  
+ATOM    143  C   ALA A  43      25.743  -5.173 -11.340  1.00 36.97           C  
+ATOM    144  O   ALA A  43      26.183  -4.912 -10.224  1.00 37.99           O  
+ATOM    145  CB  ALA A  43      25.629  -7.590 -10.709  1.00 31.88           C  
+ATOM    146  N   GLN A  44      25.196  -4.258 -12.134  1.00 38.43           N  
+ATOM    147  CA  GLN A  44      25.131  -2.841 -11.765  1.00 40.64           C  
+ATOM    148  C   GLN A  44      23.950  -2.382 -10.881  1.00 38.73           C  
+ATOM    149  O   GLN A  44      23.270  -1.417 -11.218  1.00 39.71           O  
+ATOM    150  CB  GLN A  44      25.100  -1.997 -13.038  1.00 44.75           C  
+ATOM    151  CG  GLN A  44      26.061  -2.371 -14.123  1.00 47.84           C  
+ATOM    152  CD  GLN A  44      25.898  -1.446 -15.308  1.00 52.18           C  
+ATOM    153  OE1 GLN A  44      24.827  -1.385 -15.918  1.00 53.63           O  
+ATOM    154  NE2 GLN A  44      26.945  -0.680 -15.616  1.00 54.69           N  
+ATOM    155  N   LYS A  45      23.712  -3.000  -9.735  1.00 36.33           N  
+ATOM    156  CA  LYS A  45      22.587  -2.545  -8.939  1.00 35.35           C  
+ATOM    157  C   LYS A  45      22.679  -2.802  -7.445  1.00 38.33           C  
+ATOM    158  O   LYS A  45      23.568  -3.507  -6.978  1.00 40.86           O  
+ATOM    159  CB  LYS A  45      21.277  -3.065  -9.526  1.00 34.15           C  
+ATOM    160  CG  LYS A  45      21.215  -4.557  -9.704  1.00 33.47           C  
+ATOM    161  CD  LYS A  45      19.840  -4.968 -10.170  1.00 33.07           C  
+ATOM    162  CE  LYS A  45      19.581  -6.418  -9.848  1.00 33.29           C  
+ATOM    163  NZ  LYS A  45      18.155  -6.740 -10.064  1.00 33.65           N  
+ATOM    164  N   ASP A  46      21.731  -2.247  -6.703  1.00 39.51           N  
+ATOM    165  CA  ASP A  46      21.717  -2.334  -5.253  1.00 43.18           C  
+ATOM    166  C   ASP A  46      20.770  -3.333  -4.628  1.00 39.04           C  
+ATOM    167  O   ASP A  46      20.897  -3.623  -3.454  1.00 39.67           O  
+ATOM    168  CB  ASP A  46      21.387  -0.944  -4.706  1.00 53.36           C  
+ATOM    169  CG  ASP A  46      21.760  -0.766  -3.242  1.00 63.20           C  
+ATOM    170  OD1 ASP A  46      22.354  -1.691  -2.634  1.00 67.17           O  
+ATOM    171  OD2 ASP A  46      21.475   0.336  -2.709  1.00 66.33           O  
+ATOM    172  N   THR A  47      19.798  -3.829  -5.379  1.00 37.84           N  
+ATOM    173  CA  THR A  47      18.826  -4.769  -4.826  1.00 37.77           C  
+ATOM    174  C   THR A  47      18.751  -5.986  -5.729  1.00 33.96           C  
+ATOM    175  O   THR A  47      18.709  -5.842  -6.947  1.00 34.85           O  
+ATOM    176  CB  THR A  47      17.438  -4.093  -4.678  1.00 41.52           C  
+ATOM    177  OG1 THR A  47      17.606  -2.806  -4.059  1.00 44.57           O  
+ATOM    178  CG2 THR A  47      16.533  -4.918  -3.789  1.00 41.07           C  
+ATOM    179  N   TYR A  48      18.757  -7.181  -5.139  1.00 29.39           N  
+ATOM    180  CA  TYR A  48      18.751  -8.419  -5.918  1.00 25.54           C  
+ATOM    181  C   TYR A  48      17.912  -9.518  -5.303  1.00 23.68           C  
+ATOM    182  O   TYR A  48      17.644  -9.512  -4.108  1.00 24.17           O  
+ATOM    183  CB  TYR A  48      20.180  -9.004  -5.990  1.00 23.33           C  
+ATOM    184  CG  TYR A  48      21.250  -8.109  -6.562  1.00 20.34           C  
+ATOM    185  CD1 TYR A  48      21.808  -7.089  -5.796  1.00 19.97           C  
+ATOM    186  CD2 TYR A  48      21.694  -8.265  -7.875  1.00 19.16           C  
+ATOM    187  CE1 TYR A  48      22.770  -6.248  -6.323  1.00 18.70           C  
+ATOM    188  CE2 TYR A  48      22.656  -7.427  -8.400  1.00 19.06           C  
+ATOM    189  CZ  TYR A  48      23.181  -6.424  -7.614  1.00 18.73           C  
+ATOM    190  OH  TYR A  48      24.118  -5.576  -8.118  1.00 21.84           O  
+ATOM    191  N   THR A  49      17.521 -10.484  -6.117  1.00 21.72           N  
+ATOM    192  CA  THR A  49      16.819 -11.630  -5.577  1.00 22.96           C  
+ATOM    193  C   THR A  49      17.970 -12.568  -5.189  1.00 23.47           C  
+ATOM    194  O   THR A  49      19.105 -12.333  -5.602  1.00 21.98           O  
+ATOM    195  CB  THR A  49      15.898 -12.290  -6.628  1.00 24.40           C  
+ATOM    196  OG1 THR A  49      16.624 -12.552  -7.835  1.00 25.85           O  
+ATOM    197  CG2 THR A  49      14.738 -11.367  -6.951  1.00 24.83           C  
+ATOM    198  N   MET A  50      17.724 -13.577  -4.359  1.00 26.64           N  
+ATOM    199  CA  MET A  50      18.794 -14.502  -3.998  1.00 28.05           C  
+ATOM    200  C   MET A  50      19.413 -15.149  -5.246  1.00 28.41           C  
+ATOM    201  O   MET A  50      20.624 -15.353  -5.303  1.00 31.46           O  
+ATOM    202  CB  MET A  50      18.290 -15.585  -3.043  1.00 29.52           C  
+ATOM    203  CG  MET A  50      18.786 -15.430  -1.616  1.00 31.67           C  
+ATOM    204  SD  MET A  50      20.561 -15.673  -1.478  1.00 33.21           S  
+ATOM    205  CE  MET A  50      20.698 -17.337  -2.115  1.00 33.22           C  
+ATOM    206  N   LYS A  51      18.595 -15.443  -6.254  1.00 25.59           N  
+ATOM    207  CA  LYS A  51      19.082 -16.054  -7.492  1.00 24.33           C  
+ATOM    208  C   LYS A  51      20.123 -15.240  -8.275  1.00 20.13           C  
+ATOM    209  O   LYS A  51      21.077 -15.814  -8.783  1.00 20.41           O  
+ATOM    210  CB  LYS A  51      17.911 -16.421  -8.405  1.00 26.76           C  
+ATOM    211  CG  LYS A  51      17.019 -17.491  -7.844  1.00 29.23           C  
+ATOM    212  CD  LYS A  51      15.826 -17.759  -8.757  1.00 32.33           C  
+ATOM    213  CE  LYS A  51      14.860 -18.758  -8.123  1.00 35.65           C  
+ATOM    214  NZ  LYS A  51      13.726 -19.097  -9.045  1.00 39.61           N  
+ATOM    215  N   GLU A  52      19.929 -13.927  -8.396  1.00 18.05           N  
+ATOM    216  CA  GLU A  52      20.876 -13.065  -9.111  1.00 17.63           C  
+ATOM    217  C   GLU A  52      22.214 -13.071  -8.387  1.00 18.96           C  
+ATOM    218  O   GLU A  52      23.271 -13.141  -9.011  1.00 21.98           O  
+ATOM    219  CB  GLU A  52      20.379 -11.623  -9.192  1.00 15.17           C  
+ATOM    220  CG  GLU A  52      19.197 -11.420 -10.100  1.00 14.49           C  
+ATOM    221  CD  GLU A  52      18.761  -9.957 -10.221  1.00 14.76           C  
+ATOM    222  OE1 GLU A  52      18.401  -9.331  -9.195  1.00 14.10           O  
+ATOM    223  OE2 GLU A  52      18.773  -9.430 -11.359  1.00 16.08           O  
+ATOM    224  N   VAL A  53      22.162 -12.984  -7.063  1.00 16.80           N  
+ATOM    225  CA  VAL A  53      23.367 -12.993  -6.256  1.00 15.61           C  
+ATOM    226  C   VAL A  53      24.177 -14.251  -6.596  1.00 19.06           C  
+ATOM    227  O   VAL A  53      25.280 -14.165  -7.121  1.00 19.53           O  
+ATOM    228  CB  VAL A  53      23.022 -12.909  -4.732  1.00 10.83           C  
+ATOM    229  CG1 VAL A  53      24.221 -13.377  -3.855  1.00  9.30           C  
+ATOM    230  CG2 VAL A  53      22.617 -11.464  -4.356  1.00  6.78           C  
+ATOM    231  N   LEU A  54      23.569 -15.414  -6.415  1.00 20.11           N  
+ATOM    232  CA  LEU A  54      24.244 -16.672  -6.687  1.00 17.78           C  
+ATOM    233  C   LEU A  54      24.751 -16.780  -8.105  1.00 18.36           C  
+ATOM    234  O   LEU A  54      25.816 -17.334  -8.323  1.00 23.49           O  
+ATOM    235  CB  LEU A  54      23.318 -17.850  -6.420  1.00 16.46           C  
+ATOM    236  CG  LEU A  54      22.858 -18.137  -4.996  1.00 14.65           C  
+ATOM    237  CD1 LEU A  54      21.786 -19.217  -5.048  1.00 15.10           C  
+ATOM    238  CD2 LEU A  54      24.023 -18.574  -4.154  1.00 11.49           C  
+ATOM    239  N   PHE A  55      23.983 -16.277  -9.065  1.00 15.68           N  
+ATOM    240  CA  PHE A  55      24.341 -16.344 -10.489  1.00 12.20           C  
+ATOM    241  C   PHE A  55      25.636 -15.630 -10.765  1.00 15.52           C  
+ATOM    242  O   PHE A  55      26.546 -16.223 -11.342  1.00 17.40           O  
+ATOM    243  CB  PHE A  55      23.223 -15.735 -11.350  1.00  6.10           C  
+ATOM    244  CG  PHE A  55      23.615 -15.454 -12.776  1.00  1.58           C  
+ATOM    245  CD1 PHE A  55      23.765 -16.477 -13.688  1.00  1.07           C  
+ATOM    246  CD2 PHE A  55      23.835 -14.171 -13.197  1.00  1.00           C  
+ATOM    247  CE1 PHE A  55      24.135 -16.221 -14.999  1.00  1.00           C  
+ATOM    248  CE2 PHE A  55      24.200 -13.901 -14.497  1.00  1.00           C  
+ATOM    249  CZ  PHE A  55      24.351 -14.915 -15.392  1.00  1.77           C  
+ATOM    250  N   TYR A  56      25.697 -14.353 -10.376  1.00 18.18           N  
+ATOM    251  CA  TYR A  56      26.886 -13.515 -10.570  1.00 21.08           C  
+ATOM    252  C   TYR A  56      28.058 -14.009  -9.713  1.00 25.58           C  
+ATOM    253  O   TYR A  56      29.203 -14.065 -10.171  1.00 27.28           O  
+ATOM    254  CB  TYR A  56      26.588 -12.060 -10.211  1.00 19.30           C  
+ATOM    255  CG  TYR A  56      25.665 -11.344 -11.164  1.00 18.72           C  
+ATOM    256  CD1 TYR A  56      26.036 -11.122 -12.493  1.00 19.77           C  
+ATOM    257  CD2 TYR A  56      24.418 -10.890 -10.739  1.00 17.69           C  
+ATOM    258  CE1 TYR A  56      25.187 -10.464 -13.377  1.00 19.76           C  
+ATOM    259  CE2 TYR A  56      23.566 -10.237 -11.602  1.00 18.54           C  
+ATOM    260  CZ  TYR A  56      23.948 -10.022 -12.923  1.00 21.12           C  
+ATOM    261  OH  TYR A  56      23.089  -9.339 -13.769  1.00 24.19           O  
+ATOM    262  N   LEU A  57      27.760 -14.367  -8.468  1.00 25.21           N  
+ATOM    263  CA  LEU A  57      28.758 -14.877  -7.542  1.00 21.43           C  
+ATOM    264  C   LEU A  57      29.396 -16.144  -8.132  1.00 16.56           C  
+ATOM    265  O   LEU A  57      30.583 -16.399  -7.952  1.00 16.93           O  
+ATOM    266  CB  LEU A  57      28.097 -15.141  -6.188  1.00 21.93           C  
+ATOM    267  CG  LEU A  57      28.991 -15.465  -4.993  1.00 23.25           C  
+ATOM    268  CD1 LEU A  57      30.098 -14.433  -4.883  1.00 24.87           C  
+ATOM    269  CD2 LEU A  57      28.163 -15.504  -3.729  1.00 22.07           C  
+ATOM    270  N   GLY A  58      28.606 -16.903  -8.877  1.00 13.03           N  
+ATOM    271  CA  GLY A  58      29.093 -18.105  -9.525  1.00 12.30           C  
+ATOM    272  C   GLY A  58      29.881 -17.738 -10.769  1.00 15.61           C  
+ATOM    273  O   GLY A  58      30.833 -18.418 -11.126  1.00 19.99           O  
+ATOM    274  N   GLN A  59      29.489 -16.659 -11.427  1.00 14.86           N  
+ATOM    275  CA  GLN A  59      30.166 -16.170 -12.622  1.00 16.02           C  
+ATOM    276  C   GLN A  59      31.564 -15.657 -12.285  1.00 17.15           C  
+ATOM    277  O   GLN A  59      32.486 -15.736 -13.091  1.00 20.04           O  
+ATOM    278  CB  GLN A  59      29.368 -15.021 -13.216  1.00 18.21           C  
+ATOM    279  CG  GLN A  59      28.089 -15.453 -13.826  1.00 21.13           C  
+ATOM    280  CD  GLN A  59      28.336 -16.409 -14.942  1.00 23.42           C  
+ATOM    281  OE1 GLN A  59      28.794 -16.018 -16.008  1.00 26.16           O  
+ATOM    282  NE2 GLN A  59      28.071 -17.677 -14.700  1.00 24.91           N  
+ATOM    283  N   TYR A  60      31.688 -15.061 -11.114  1.00 15.53           N  
+ATOM    284  CA  TYR A  60      32.947 -14.515 -10.639  1.00 14.57           C  
+ATOM    285  C   TYR A  60      33.933 -15.681 -10.434  1.00 16.46           C  
+ATOM    286  O   TYR A  60      35.049 -15.679 -10.946  1.00 18.96           O  
+ATOM    287  CB  TYR A  60      32.660 -13.784  -9.333  1.00 14.30           C  
+ATOM    288  CG  TYR A  60      33.858 -13.295  -8.591  1.00 15.69           C  
+ATOM    289  CD1 TYR A  60      34.378 -12.026  -8.831  1.00 15.89           C  
+ATOM    290  CD2 TYR A  60      34.444 -14.077  -7.591  1.00 16.18           C  
+ATOM    291  CE1 TYR A  60      35.444 -11.550  -8.088  1.00 15.25           C  
+ATOM    292  CE2 TYR A  60      35.505 -13.607  -6.848  1.00 15.93           C  
+ATOM    293  CZ  TYR A  60      35.996 -12.344  -7.101  1.00 16.11           C  
+ATOM    294  OH  TYR A  60      37.017 -11.854  -6.336  1.00 18.25           O  
+ATOM    295  N   ILE A  61      33.478 -16.702  -9.727  1.00 15.26           N  
+ATOM    296  CA  ILE A  61      34.274 -17.877  -9.450  1.00 13.48           C  
+ATOM    297  C   ILE A  61      34.684 -18.570 -10.724  1.00 16.31           C  
+ATOM    298  O   ILE A  61      35.862 -18.831 -10.943  1.00 18.13           O  
+ATOM    299  CB  ILE A  61      33.497 -18.858  -8.544  1.00 12.76           C  
+ATOM    300  CG1 ILE A  61      33.109 -18.151  -7.243  1.00 11.76           C  
+ATOM    301  CG2 ILE A  61      34.337 -20.069  -8.235  1.00 13.49           C  
+ATOM    302  CD1 ILE A  61      32.359 -19.041  -6.269  1.00 13.72           C  
+ATOM    303  N   MET A  62      33.721 -18.882 -11.572  1.00 21.25           N  
+ATOM    304  CA  MET A  62      34.048 -19.563 -12.815  1.00 26.19           C  
+ATOM    305  C   MET A  62      35.038 -18.750 -13.618  1.00 26.57           C  
+ATOM    306  O   MET A  62      36.084 -19.245 -14.022  1.00 27.73           O  
+ATOM    307  CB  MET A  62      32.801 -19.801 -13.656  1.00 32.22           C  
+ATOM    308  CG  MET A  62      32.041 -21.059 -13.299  1.00 40.65           C  
+ATOM    309  SD  MET A  62      30.444 -21.159 -14.164  1.00 48.52           S  
+ATOM    310  CE  MET A  62      29.206 -21.058 -12.752  1.00 48.60           C  
+ATOM    311  N   THR A  63      34.719 -17.482 -13.804  1.00 26.49           N  
+ATOM    312  CA  THR A  63      35.548 -16.577 -14.580  1.00 27.67           C  
+ATOM    313  C   THR A  63      37.002 -16.428 -14.136  1.00 24.94           C  
+ATOM    314  O   THR A  63      37.910 -16.429 -14.972  1.00 26.27           O  
+ATOM    315  CB  THR A  63      34.862 -15.234 -14.662  1.00 32.91           C  
+ATOM    316  OG1 THR A  63      33.709 -15.368 -15.505  1.00 36.10           O  
+ATOM    317  CG2 THR A  63      35.789 -14.178 -15.199  1.00 36.18           C  
+ATOM    318  N   LYS A  64      37.218 -16.302 -12.829  1.00 20.57           N  
+ATOM    319  CA  LYS A  64      38.555 -16.168 -12.265  1.00 16.27           C  
+ATOM    320  C   LYS A  64      39.105 -17.538 -11.869  1.00 17.22           C  
+ATOM    321  O   LYS A  64      39.920 -17.652 -10.968  1.00 20.18           O  
+ATOM    322  CB  LYS A  64      38.495 -15.265 -11.039  1.00 16.24           C  
+ATOM    323  CG  LYS A  64      38.056 -13.868 -11.370  1.00 19.29           C  
+ATOM    324  CD  LYS A  64      38.081 -12.988 -10.149  1.00 22.86           C  
+ATOM    325  CE  LYS A  64      39.487 -12.826  -9.614  1.00 26.64           C  
+ATOM    326  NZ  LYS A  64      39.479 -11.939  -8.409  1.00 29.52           N  
+ATOM    327  N   ARG A  65      38.631 -18.575 -12.545  1.00 17.49           N  
+ATOM    328  CA  ARG A  65      38.997 -19.964 -12.295  1.00 14.49           C  
+ATOM    329  C   ARG A  65      39.410 -20.287 -10.874  1.00 14.03           C  
+ATOM    330  O   ARG A  65      40.351 -21.044 -10.665  1.00 17.94           O  
+ATOM    331  CB  ARG A  65      40.070 -20.431 -13.261  1.00 14.75           C  
+ATOM    332  CG  ARG A  65      39.838 -20.028 -14.703  1.00 17.60           C  
+ATOM    333  CD  ARG A  65      40.309 -21.126 -15.650  1.00 22.61           C  
+ATOM    334  NE  ARG A  65      41.729 -21.456 -15.510  1.00 28.14           N  
+ATOM    335  CZ  ARG A  65      42.190 -22.697 -15.392  1.00 34.90           C  
+ATOM    336  NH1 ARG A  65      41.349 -23.723 -15.395  1.00 38.13           N  
+ATOM    337  NH2 ARG A  65      43.493 -22.920 -15.289  1.00 38.07           N  
+ATOM    338  N   LEU A  66      38.652 -19.796  -9.898  1.00 10.97           N  
+ATOM    339  CA  LEU A  66      38.983 -20.045  -8.498  1.00  9.06           C  
+ATOM    340  C   LEU A  66      38.692 -21.446  -7.968  1.00  9.71           C  
+ATOM    341  O   LEU A  66      38.925 -21.724  -6.780  1.00 13.68           O  
+ATOM    342  CB  LEU A  66      38.297 -19.034  -7.589  1.00  7.18           C  
+ATOM    343  CG  LEU A  66      38.524 -17.554  -7.819  1.00  6.89           C  
+ATOM    344  CD1 LEU A  66      37.780 -16.767  -6.748  1.00  5.18           C  
+ATOM    345  CD2 LEU A  66      40.002 -17.272  -7.753  1.00  8.57           C  
+ATOM    346  N   TYR A  67      38.179 -22.331  -8.806  1.00  8.57           N  
+ATOM    347  CA  TYR A  67      37.861 -23.681  -8.338  1.00 12.51           C  
+ATOM    348  C   TYR A  67      39.016 -24.624  -8.635  1.00 16.43           C  
+ATOM    349  O   TYR A  67      39.865 -24.328  -9.477  1.00 19.05           O  
+ATOM    350  CB  TYR A  67      36.567 -24.197  -8.995  1.00 11.42           C  
+ATOM    351  CG  TYR A  67      36.529 -23.987 -10.501  1.00 15.91           C  
+ATOM    352  CD1 TYR A  67      37.095 -24.922 -11.377  1.00 18.44           C  
+ATOM    353  CD2 TYR A  67      35.967 -22.837 -11.052  1.00 17.76           C  
+ATOM    354  CE1 TYR A  67      37.102 -24.717 -12.744  1.00 17.83           C  
+ATOM    355  CE2 TYR A  67      35.975 -22.623 -12.422  1.00 19.57           C  
+ATOM    356  CZ  TYR A  67      36.544 -23.567 -13.259  1.00 20.81           C  
+ATOM    357  OH  TYR A  67      36.557 -23.357 -14.625  1.00 26.44           O  
+ATOM    358  N   ASP A  68      39.070 -25.746  -7.926  1.00 16.73           N  
+ATOM    359  CA  ASP A  68      40.119 -26.715  -8.163  1.00 19.56           C  
+ATOM    360  C   ASP A  68      39.798 -27.404  -9.468  1.00 24.40           C  
+ATOM    361  O   ASP A  68      38.656 -27.763  -9.727  1.00 28.26           O  
+ATOM    362  CB  ASP A  68      40.187 -27.747  -7.054  1.00 19.74           C  
+ATOM    363  CG  ASP A  68      41.407 -28.627  -7.173  1.00 19.84           C  
+ATOM    364  OD1 ASP A  68      42.476 -28.209  -6.693  1.00 22.77           O  
+ATOM    365  OD2 ASP A  68      41.311 -29.715  -7.763  1.00 19.07           O  
+ATOM    366  N   GLU A  69      40.820 -27.662 -10.259  1.00 26.47           N  
+ATOM    367  CA  GLU A  69      40.616 -28.281 -11.551  1.00 26.24           C  
+ATOM    368  C   GLU A  69      40.161 -29.725 -11.510  1.00 27.23           C  
+ATOM    369  O   GLU A  69      39.405 -30.182 -12.373  1.00 26.72           O  
+ATOM    370  CB  GLU A  69      41.887 -28.180 -12.355  1.00 27.13           C  
+ATOM    371  CG  GLU A  69      41.645 -28.315 -13.830  1.00 29.09           C  
+ATOM    372  CD  GLU A  69      41.219 -27.024 -14.466  1.00 30.90           C  
+ATOM    373  OE1 GLU A  69      41.178 -25.975 -13.769  1.00 30.71           O  
+ATOM    374  OE2 GLU A  69      40.941 -27.076 -15.679  1.00 33.03           O  
+ATOM    375  N   LYS A  70      40.657 -30.461 -10.529  1.00 30.01           N  
+ATOM    376  CA  LYS A  70      40.297 -31.861 -10.402  1.00 34.47           C  
+ATOM    377  C   LYS A  70      39.040 -32.074  -9.557  1.00 34.65           C  
+ATOM    378  O   LYS A  70      38.120 -32.769  -9.971  1.00 38.08           O  
+ATOM    379  CB  LYS A  70      41.490 -32.678  -9.875  1.00 40.08           C  
+ATOM    380  CG  LYS A  70      42.609 -32.959 -10.934  1.00 45.97           C  
+ATOM    381  CD  LYS A  70      43.362 -31.687 -11.431  1.00 50.20           C  
+ATOM    382  CE  LYS A  70      44.171 -30.995 -10.309  1.00 53.12           C  
+ATOM    383  NZ  LYS A  70      44.770 -29.677 -10.699  1.00 54.32           N  
+ATOM    384  N   GLN A  71      39.005 -31.485  -8.371  1.00 30.70           N  
+ATOM    385  CA  GLN A  71      37.857 -31.604  -7.484  1.00 27.30           C  
+ATOM    386  C   GLN A  71      37.161 -30.259  -7.563  1.00 21.02           C  
+ATOM    387  O   GLN A  71      37.289 -29.436  -6.666  1.00 18.60           O  
+ATOM    388  CB  GLN A  71      38.352 -31.883  -6.068  1.00 32.17           C  
+ATOM    389  CG  GLN A  71      38.983 -33.246  -5.920  1.00 37.01           C  
+ATOM    390  CD  GLN A  71      37.950 -34.357  -5.964  1.00 43.82           C  
+ATOM    391  OE1 GLN A  71      37.068 -34.430  -5.110  1.00 47.96           O  
+ATOM    392  NE2 GLN A  71      38.040 -35.215  -6.968  1.00 44.79           N  
+ATOM    393  N   GLN A  72      36.399 -30.056  -8.633  1.00 20.30           N  
+ATOM    394  CA  GLN A  72      35.719 -28.784  -8.896  1.00 16.73           C  
+ATOM    395  C   GLN A  72      34.859 -28.192  -7.812  1.00 15.22           C  
+ATOM    396  O   GLN A  72      34.446 -27.045  -7.919  1.00 17.63           O  
+ATOM    397  CB  GLN A  72      34.930 -28.851 -10.190  1.00 16.67           C  
+ATOM    398  CG  GLN A  72      35.723 -29.443 -11.328  1.00 19.27           C  
+ATOM    399  CD  GLN A  72      35.798 -28.544 -12.540  1.00 22.33           C  
+ATOM    400  OE1 GLN A  72      34.920 -27.711 -12.792  1.00 22.68           O  
+ATOM    401  NE2 GLN A  72      36.844 -28.726 -13.323  1.00 25.00           N  
+ATOM    402  N   HIS A  73      34.592 -28.958  -6.763  1.00 14.02           N  
+ATOM    403  CA  HIS A  73      33.791 -28.456  -5.652  1.00 13.96           C  
+ATOM    404  C   HIS A  73      34.620 -27.629  -4.661  1.00 15.64           C  
+ATOM    405  O   HIS A  73      34.056 -27.010  -3.742  1.00 17.41           O  
+ATOM    406  CB  HIS A  73      33.074 -29.604  -4.931  1.00 14.80           C  
+ATOM    407  CG  HIS A  73      33.991 -30.572  -4.261  1.00 16.64           C  
+ATOM    408  ND1 HIS A  73      34.318 -30.488  -2.924  1.00 18.85           N  
+ATOM    409  CD2 HIS A  73      34.639 -31.664  -4.736  1.00 15.41           C  
+ATOM    410  CE1 HIS A  73      35.124 -31.485  -2.604  1.00 16.68           C  
+ATOM    411  NE2 HIS A  73      35.335 -32.212  -3.686  1.00 15.48           N  
+ATOM    412  N   ILE A  74      35.950 -27.646  -4.831  1.00 12.87           N  
+ATOM    413  CA  ILE A  74      36.865 -26.894  -3.970  1.00  9.08           C  
+ATOM    414  C   ILE A  74      37.119 -25.524  -4.577  1.00  5.48           C  
+ATOM    415  O   ILE A  74      37.492 -25.418  -5.727  1.00  8.13           O  
+ATOM    416  CB  ILE A  74      38.243 -27.630  -3.779  1.00 12.08           C  
+ATOM    417  CG1 ILE A  74      38.039 -29.024  -3.161  1.00 11.72           C  
+ATOM    418  CG2 ILE A  74      39.174 -26.832  -2.801  1.00 10.17           C  
+ATOM    419  CD1 ILE A  74      37.636 -28.963  -1.719  1.00 10.84           C  
+ATOM    420  N   VAL A  75      36.889 -24.475  -3.812  1.00  2.49           N  
+ATOM    421  CA  VAL A  75      37.130 -23.129  -4.293  1.00  4.31           C  
+ATOM    422  C   VAL A  75      38.140 -22.513  -3.333  1.00  9.01           C  
+ATOM    423  O   VAL A  75      38.054 -22.707  -2.115  1.00 10.49           O  
+ATOM    424  CB  VAL A  75      35.840 -22.317  -4.362  1.00  3.43           C  
+ATOM    425  CG1 VAL A  75      36.107 -20.894  -4.774  1.00  1.00           C  
+ATOM    426  CG2 VAL A  75      34.913 -22.964  -5.355  1.00  4.30           C  
+ATOM    427  N   TYR A  76      39.133 -21.847  -3.916  1.00 10.57           N  
+ATOM    428  CA  TYR A  76      40.251 -21.237  -3.201  1.00  9.82           C  
+ATOM    429  C   TYR A  76      40.091 -19.749  -3.237  1.00 13.54           C  
+ATOM    430  O   TYR A  76      40.024 -19.179  -4.315  1.00 17.59           O  
+ATOM    431  CB  TYR A  76      41.537 -21.582  -3.943  1.00  6.09           C  
+ATOM    432  CG  TYR A  76      41.844 -23.073  -4.072  1.00  2.63           C  
+ATOM    433  CD1 TYR A  76      42.331 -23.796  -2.995  1.00  1.00           C  
+ATOM    434  CD2 TYR A  76      41.733 -23.719  -5.294  1.00  1.49           C  
+ATOM    435  CE1 TYR A  76      42.714 -25.101  -3.136  1.00  1.00           C  
+ATOM    436  CE2 TYR A  76      42.105 -25.032  -5.437  1.00  1.00           C  
+ATOM    437  CZ  TYR A  76      42.600 -25.715  -4.354  1.00  1.93           C  
+ATOM    438  OH  TYR A  76      43.024 -27.023  -4.493  1.00  5.30           O  
+ATOM    439  N   CYS A  77      40.135 -19.090  -2.089  1.00 15.15           N  
+ATOM    440  CA  CYS A  77      39.927 -17.653  -2.094  1.00 17.24           C  
+ATOM    441  C   CYS A  77      40.798 -16.855  -1.166  1.00 19.10           C  
+ATOM    442  O   CYS A  77      40.527 -15.676  -0.938  1.00 15.49           O  
+ATOM    443  CB  CYS A  77      38.449 -17.351  -1.822  1.00 18.53           C  
+ATOM    444  SG  CYS A  77      37.662 -18.378  -0.536  1.00 18.57           S  
+ATOM    445  N   SER A  78      41.895 -17.469  -0.730  1.00 26.56           N  
+ATOM    446  CA  SER A  78      42.874 -16.862   0.185  1.00 33.89           C  
+ATOM    447  C   SER A  78      43.454 -15.587  -0.381  1.00 38.51           C  
+ATOM    448  O   SER A  78      43.584 -14.563   0.294  1.00 42.17           O  
+ATOM    449  CB  SER A  78      44.009 -17.847   0.444  1.00 34.90           C  
+ATOM    450  OG  SER A  78      44.316 -18.547  -0.754  1.00 37.68           O  
+ATOM    451  N   ASN A  79      43.779 -15.664  -1.653  1.00 39.64           N  
+ATOM    452  CA  ASN A  79      44.366 -14.559  -2.394  1.00 43.62           C  
+ATOM    453  C   ASN A  79      43.268 -13.694  -2.983  1.00 40.29           C  
+ATOM    454  O   ASN A  79      43.551 -12.851  -3.836  1.00 39.90           O  
+ATOM    455  CB  ASN A  79      45.102 -15.171  -3.579  1.00 49.71           C  
+ATOM    456  CG  ASN A  79      44.178 -16.081  -4.420  1.00 53.95           C  
+ATOM    457  OD1 ASN A  79      43.807 -17.195  -3.989  1.00 55.43           O  
+ATOM    458  ND2 ASN A  79      43.749 -15.579  -5.581  1.00 54.43           N  
+ATOM    459  N   ASP A  80      42.035 -13.869  -2.512  1.00 36.87           N  
+ATOM    460  CA  ASP A  80      40.908 -13.190  -3.130  1.00 29.52           C  
+ATOM    461  C   ASP A  80      39.959 -12.435  -2.231  1.00 27.60           C  
+ATOM    462  O   ASP A  80      39.762 -12.820  -1.095  1.00 26.69           O  
+ATOM    463  CB  ASP A  80      40.117 -14.258  -3.882  1.00 25.03           C  
+ATOM    464  CG  ASP A  80      39.365 -13.714  -5.050  1.00 22.21           C  
+ATOM    465  OD1 ASP A  80      40.031 -13.307  -6.019  1.00 22.42           O  
+ATOM    466  OD2 ASP A  80      38.113 -13.724  -5.006  1.00 20.56           O  
+ATOM    467  N   LEU A  81      39.310 -11.414  -2.804  1.00 28.92           N  
+ATOM    468  CA  LEU A  81      38.294 -10.583  -2.133  1.00 30.59           C  
+ATOM    469  C   LEU A  81      37.167 -11.478  -1.609  1.00 27.06           C  
+ATOM    470  O   LEU A  81      36.514 -11.165  -0.620  1.00 27.06           O  
+ATOM    471  CB  LEU A  81      37.703  -9.566  -3.128  1.00 37.34           C  
+ATOM    472  CG  LEU A  81      36.292  -8.950  -2.964  1.00 42.99           C  
+ATOM    473  CD1 LEU A  81      36.205  -7.965  -1.782  1.00 44.45           C  
+ATOM    474  CD2 LEU A  81      35.909  -8.232  -4.262  1.00 43.58           C  
+ATOM    475  N   LEU A  82      36.928 -12.576  -2.314  1.00 23.26           N  
+ATOM    476  CA  LEU A  82      35.923 -13.537  -1.940  1.00 18.87           C  
+ATOM    477  C   LEU A  82      36.295 -14.064  -0.568  1.00 20.31           C  
+ATOM    478  O   LEU A  82      35.435 -14.279   0.266  1.00 22.63           O  
+ATOM    479  CB  LEU A  82      35.927 -14.665  -2.956  1.00 18.68           C  
+ATOM    480  CG  LEU A  82      34.818 -15.699  -2.920  1.00 16.28           C  
+ATOM    481  CD1 LEU A  82      33.477 -14.974  -2.843  1.00 17.88           C  
+ATOM    482  CD2 LEU A  82      34.923 -16.545  -4.168  1.00 11.40           C  
+ATOM    483  N   GLY A  83      37.587 -14.250  -0.331  1.00 21.34           N  
+ATOM    484  CA  GLY A  83      38.059 -14.747   0.954  1.00 19.72           C  
+ATOM    485  C   GLY A  83      37.901 -13.695   2.031  1.00 22.61           C  
+ATOM    486  O   GLY A  83      37.665 -14.045   3.183  1.00 25.72           O  
+ATOM    487  N   ASP A  84      38.074 -12.416   1.681  1.00 24.08           N  
+ATOM    488  CA  ASP A  84      37.917 -11.315   2.639  1.00 27.82           C  
+ATOM    489  C   ASP A  84      36.469 -11.369   3.053  1.00 32.42           C  
+ATOM    490  O   ASP A  84      36.142 -11.324   4.234  1.00 36.61           O  
+ATOM    491  CB  ASP A  84      38.150  -9.953   1.978  1.00 31.47           C  
+ATOM    492  CG  ASP A  84      39.600  -9.712   1.592  1.00 35.83           C  
+ATOM    493  OD1 ASP A  84      40.356 -10.688   1.379  1.00 38.48           O  
+ATOM    494  OD2 ASP A  84      39.984  -8.528   1.482  1.00 36.32           O  
+ATOM    495  N   LEU A  85      35.621 -11.493   2.035  1.00 33.28           N  
+ATOM    496  CA  LEU A  85      34.172 -11.582   2.136  1.00 31.28           C  
+ATOM    497  C   LEU A  85      33.722 -12.742   3.012  1.00 28.59           C  
+ATOM    498  O   LEU A  85      33.153 -12.529   4.074  1.00 32.02           O  
+ATOM    499  CB  LEU A  85      33.599 -11.783   0.736  1.00 32.23           C  
+ATOM    500  CG  LEU A  85      32.135 -11.469   0.508  1.00 33.98           C  
+ATOM    501  CD1 LEU A  85      32.041  -9.998   0.291  1.00 34.37           C  
+ATOM    502  CD2 LEU A  85      31.618 -12.202  -0.714  1.00 34.90           C  
+ATOM    503  N   PHE A  86      33.970 -13.968   2.563  1.00 24.06           N  
+ATOM    504  CA  PHE A  86      33.565 -15.157   3.314  1.00 22.65           C  
+ATOM    505  C   PHE A  86      34.372 -15.379   4.573  1.00 20.98           C  
+ATOM    506  O   PHE A  86      33.963 -16.148   5.432  1.00 21.83           O  
+ATOM    507  CB  PHE A  86      33.643 -16.418   2.440  1.00 23.60           C  
+ATOM    508  CG  PHE A  86      32.600 -16.475   1.346  1.00 25.25           C  
+ATOM    509  CD1 PHE A  86      31.609 -15.496   1.245  1.00 26.07           C  
+ATOM    510  CD2 PHE A  86      32.587 -17.519   0.439  1.00 26.99           C  
+ATOM    511  CE1 PHE A  86      30.628 -15.561   0.261  1.00 26.66           C  
+ATOM    512  CE2 PHE A  86      31.605 -17.596  -0.552  1.00 27.82           C  
+ATOM    513  CZ  PHE A  86      30.627 -16.614  -0.638  1.00 28.09           C  
+ATOM    514  N   GLY A  87      35.528 -14.727   4.660  1.00 20.07           N  
+ATOM    515  CA  GLY A  87      36.406 -14.864   5.809  1.00 19.32           C  
+ATOM    516  C   GLY A  87      37.016 -16.250   5.963  1.00 20.03           C  
+ATOM    517  O   GLY A  87      37.169 -16.739   7.091  1.00 20.31           O  
+ATOM    518  N   VAL A  88      37.337 -16.909   4.848  1.00 19.28           N  
+ATOM    519  CA  VAL A  88      37.939 -18.256   4.889  1.00 18.20           C  
+ATOM    520  C   VAL A  88      38.922 -18.424   3.734  1.00 19.23           C  
+ATOM    521  O   VAL A  88      38.795 -17.764   2.700  1.00 22.03           O  
+ATOM    522  CB  VAL A  88      36.879 -19.420   4.797  1.00 16.54           C  
+ATOM    523  CG1 VAL A  88      36.041 -19.490   6.046  1.00 13.24           C  
+ATOM    524  CG2 VAL A  88      36.008 -19.285   3.534  1.00 16.74           C  
+ATOM    525  N   PRO A  89      39.936 -19.292   3.910  1.00 17.26           N  
+ATOM    526  CA  PRO A  89      40.940 -19.547   2.873  1.00 15.01           C  
+ATOM    527  C   PRO A  89      40.341 -20.305   1.690  1.00 16.26           C  
+ATOM    528  O   PRO A  89      40.595 -19.957   0.536  1.00 20.02           O  
+ATOM    529  CB  PRO A  89      41.987 -20.374   3.615  1.00 14.47           C  
+ATOM    530  CG  PRO A  89      41.193 -21.108   4.634  1.00 14.57           C  
+ATOM    531  CD  PRO A  89      40.272 -20.026   5.142  1.00 16.66           C  
+ATOM    532  N   SER A  90      39.537 -21.327   1.968  1.00 14.88           N  
+ATOM    533  CA  SER A  90      38.893 -22.107   0.918  1.00 15.30           C  
+ATOM    534  C   SER A  90      37.525 -22.660   1.386  1.00 17.77           C  
+ATOM    535  O   SER A  90      37.172 -22.532   2.562  1.00 17.21           O  
+ATOM    536  CB  SER A  90      39.825 -23.238   0.476  1.00 13.07           C  
+ATOM    537  OG  SER A  90      40.003 -24.201   1.499  1.00 10.50           O  
+ATOM    538  N   PHE A  91      36.747 -23.242   0.471  1.00 17.71           N  
+ATOM    539  CA  PHE A  91      35.443 -23.810   0.832  1.00 13.01           C  
+ATOM    540  C   PHE A  91      34.952 -24.861  -0.174  1.00 13.62           C  
+ATOM    541  O   PHE A  91      35.483 -24.952  -1.278  1.00 14.61           O  
+ATOM    542  CB  PHE A  91      34.398 -22.696   1.069  1.00  9.68           C  
+ATOM    543  CG  PHE A  91      34.044 -21.860  -0.158  1.00  5.81           C  
+ATOM    544  CD1 PHE A  91      33.094 -22.293  -1.067  1.00  6.55           C  
+ATOM    545  CD2 PHE A  91      34.579 -20.596  -0.338  1.00  5.77           C  
+ATOM    546  CE1 PHE A  91      32.671 -21.477  -2.129  1.00  5.62           C  
+ATOM    547  CE2 PHE A  91      34.164 -19.782  -1.392  1.00  5.00           C  
+ATOM    548  CZ  PHE A  91      33.209 -20.230  -2.280  1.00  6.43           C  
+ATOM    549  N   SER A  92      34.014 -25.714   0.241  1.00 13.98           N  
+ATOM    550  CA  SER A  92      33.450 -26.746  -0.627  1.00 12.99           C  
+ATOM    551  C   SER A  92      32.038 -26.359  -0.998  1.00 14.71           C  
+ATOM    552  O   SER A  92      31.181 -26.253  -0.122  1.00 15.05           O  
+ATOM    553  CB  SER A  92      33.399 -28.074   0.099  1.00 15.88           C  
+ATOM    554  OG  SER A  92      32.677 -29.051  -0.652  1.00 19.78           O  
+ATOM    555  N   VAL A  93      31.773 -26.173  -2.288  1.00 17.37           N  
+ATOM    556  CA  VAL A  93      30.426 -25.784  -2.700  1.00 18.30           C  
+ATOM    557  C   VAL A  93      29.429 -26.853  -2.295  1.00 20.89           C  
+ATOM    558  O   VAL A  93      28.225 -26.606  -2.273  1.00 25.39           O  
+ATOM    559  CB  VAL A  93      30.275 -25.513  -4.223  1.00 15.03           C  
+ATOM    560  CG1 VAL A  93      31.333 -24.544  -4.718  1.00 16.89           C  
+ATOM    561  CG2 VAL A  93      30.274 -26.792  -4.990  1.00 12.62           C  
+ATOM    562  N   LYS A  94      29.934 -28.030  -1.951  1.00 16.49           N  
+ATOM    563  CA  LYS A  94      29.078 -29.107  -1.549  1.00 15.72           C  
+ATOM    564  C   LYS A  94      28.532 -28.949  -0.138  1.00 19.47           C  
+ATOM    565  O   LYS A  94      27.718 -29.751   0.296  1.00 21.41           O  
+ATOM    566  CB  LYS A  94      29.817 -30.419  -1.646  1.00 17.53           C  
+ATOM    567  CG  LYS A  94      30.080 -30.892  -3.033  1.00 19.31           C  
+ATOM    568  CD  LYS A  94      30.722 -32.253  -2.946  1.00 23.17           C  
+ATOM    569  CE  LYS A  94      30.952 -32.844  -4.316  1.00 28.08           C  
+ATOM    570  NZ  LYS A  94      31.566 -34.209  -4.222  1.00 30.82           N  
+ATOM    571  N   GLU A  95      28.985 -27.954   0.609  1.00 22.29           N  
+ATOM    572  CA  GLU A  95      28.477 -27.767   1.956  1.00 23.82           C  
+ATOM    573  C   GLU A  95      27.485 -26.624   1.876  1.00 22.81           C  
+ATOM    574  O   GLU A  95      27.821 -25.478   2.202  1.00 22.39           O  
+ATOM    575  CB  GLU A  95      29.601 -27.367   2.890  1.00 31.07           C  
+ATOM    576  CG  GLU A  95      30.820 -28.239   2.853  1.00 37.59           C  
+ATOM    577  CD  GLU A  95      31.989 -27.593   3.595  1.00 43.46           C  
+ATOM    578  OE1 GLU A  95      32.296 -26.392   3.349  1.00 43.63           O  
+ATOM    579  OE2 GLU A  95      32.599 -28.297   4.429  1.00 46.58           O  
+ATOM    580  N   HIS A  96      26.252 -26.947   1.488  1.00 21.86           N  
+ATOM    581  CA  HIS A  96      25.184 -25.952   1.309  1.00 18.69           C  
+ATOM    582  C   HIS A  96      24.900 -25.057   2.510  1.00 18.22           C  
+ATOM    583  O   HIS A  96      24.782 -23.842   2.369  1.00 18.94           O  
+ATOM    584  CB  HIS A  96      23.890 -26.617   0.839  1.00 17.58           C  
+ATOM    585  CG  HIS A  96      24.017 -27.365  -0.457  1.00 16.90           C  
+ATOM    586  ND1 HIS A  96      24.923 -27.019  -1.434  1.00 15.62           N  
+ATOM    587  CD2 HIS A  96      23.371 -28.460  -0.919  1.00 18.23           C  
+ATOM    588  CE1 HIS A  96      24.839 -27.875  -2.440  1.00 16.07           C  
+ATOM    589  NE2 HIS A  96      23.904 -28.759  -2.151  1.00 17.70           N  
+ATOM    590  N   ARG A  97      24.798 -25.638   3.694  1.00 17.37           N  
+ATOM    591  CA  ARG A  97      24.525 -24.832   4.873  1.00 15.09           C  
+ATOM    592  C   ARG A  97      25.645 -23.820   5.118  1.00 16.62           C  
+ATOM    593  O   ARG A  97      25.395 -22.678   5.494  1.00 16.57           O  
+ATOM    594  CB  ARG A  97      24.314 -25.730   6.093  1.00 12.02           C  
+ATOM    595  CG  ARG A  97      23.811 -24.994   7.323  1.00 11.33           C  
+ATOM    596  CD  ARG A  97      23.642 -25.948   8.472  1.00 12.38           C  
+ATOM    597  NE  ARG A  97      22.697 -27.032   8.216  1.00 15.31           N  
+ATOM    598  CZ  ARG A  97      21.422 -27.040   8.630  1.00 17.96           C  
+ATOM    599  NH1 ARG A  97      20.921 -26.012   9.312  1.00 15.89           N  
+ATOM    600  NH2 ARG A  97      20.666 -28.118   8.441  1.00 18.19           N  
+ATOM    601  N   LYS A  98      26.883 -24.219   4.861  1.00 19.25           N  
+ATOM    602  CA  LYS A  98      27.998 -23.312   5.072  1.00 20.50           C  
+ATOM    603  C   LYS A  98      27.983 -22.184   4.079  1.00 18.09           C  
+ATOM    604  O   LYS A  98      28.003 -21.023   4.478  1.00 20.14           O  
+ATOM    605  CB  LYS A  98      29.324 -24.039   4.974  1.00 27.06           C  
+ATOM    606  CG  LYS A  98      29.808 -24.623   6.264  1.00 33.25           C  
+ATOM    607  CD  LYS A  98      31.240 -25.071   6.082  1.00 39.81           C  
+ATOM    608  CE  LYS A  98      32.090 -23.947   5.472  1.00 44.47           C  
+ATOM    609  NZ  LYS A  98      32.296 -22.815   6.427  1.00 47.34           N  
+ATOM    610  N   ILE A  99      27.949 -22.524   2.788  1.00 15.40           N  
+ATOM    611  CA  ILE A  99      27.938 -21.523   1.717  1.00 15.01           C  
+ATOM    612  C   ILE A  99      26.802 -20.529   1.923  1.00 17.44           C  
+ATOM    613  O   ILE A  99      27.014 -19.307   1.926  1.00 18.10           O  
+ATOM    614  CB  ILE A  99      27.728 -22.153   0.328  1.00 15.52           C  
+ATOM    615  CG1 ILE A  99      28.645 -23.348   0.118  1.00 16.84           C  
+ATOM    616  CG2 ILE A  99      28.032 -21.138  -0.728  1.00 16.45           C  
+ATOM    617  CD1 ILE A  99      30.108 -22.999   0.168  1.00 18.50           C  
+ATOM    618  N   TYR A 100      25.598 -21.070   2.126  1.00 19.20           N  
+ATOM    619  CA  TYR A 100      24.403 -20.267   2.326  1.00 18.81           C  
+ATOM    620  C   TYR A 100      24.547 -19.345   3.510  1.00 16.22           C  
+ATOM    621  O   TYR A 100      24.117 -18.185   3.454  1.00 19.82           O  
+ATOM    622  CB  TYR A 100      23.190 -21.153   2.496  1.00 24.97           C  
+ATOM    623  CG  TYR A 100      21.898 -20.417   2.284  1.00 30.83           C  
+ATOM    624  CD1 TYR A 100      21.482 -20.044   1.004  1.00 31.83           C  
+ATOM    625  CD2 TYR A 100      21.095 -20.079   3.366  1.00 35.02           C  
+ATOM    626  CE1 TYR A 100      20.306 -19.348   0.814  1.00 34.30           C  
+ATOM    627  CE2 TYR A 100      19.917 -19.384   3.192  1.00 37.14           C  
+ATOM    628  CZ  TYR A 100      19.526 -19.019   1.921  1.00 38.42           C  
+ATOM    629  OH  TYR A 100      18.367 -18.281   1.803  1.00 42.34           O  
+ATOM    630  N   THR A 101      25.186 -19.830   4.566  1.00 11.06           N  
+ATOM    631  CA  THR A 101      25.388 -18.998   5.738  1.00 13.10           C  
+ATOM    632  C   THR A 101      26.369 -17.858   5.493  1.00 11.97           C  
+ATOM    633  O   THR A 101      26.133 -16.706   5.874  1.00 11.20           O  
+ATOM    634  CB  THR A 101      25.880 -19.837   6.946  1.00 19.30           C  
+ATOM    635  OG1 THR A 101      24.880 -20.809   7.296  1.00 23.86           O  
+ATOM    636  CG2 THR A 101      26.154 -18.938   8.162  1.00 18.32           C  
+ATOM    637  N   MET A 102      27.494 -18.180   4.873  1.00 13.67           N  
+ATOM    638  CA  MET A 102      28.506 -17.169   4.622  1.00 14.03           C  
+ATOM    639  C   MET A 102      27.932 -16.089   3.752  1.00 13.43           C  
+ATOM    640  O   MET A 102      28.082 -14.910   4.059  1.00 13.36           O  
+ATOM    641  CB  MET A 102      29.748 -17.787   3.990  1.00 15.52           C  
+ATOM    642  CG  MET A 102      30.469 -18.757   4.907  1.00 16.74           C  
+ATOM    643  SD  MET A 102      32.005 -19.317   4.198  1.00 19.43           S  
+ATOM    644  CE  MET A 102      31.533 -20.724   3.326  1.00 17.64           C  
+ATOM    645  N   ILE A 103      27.232 -16.506   2.697  1.00 15.07           N  
+ATOM    646  CA  ILE A 103      26.593 -15.577   1.774  1.00 17.58           C  
+ATOM    647  C   ILE A 103      25.575 -14.690   2.508  1.00 20.37           C  
+ATOM    648  O   ILE A 103      25.527 -13.486   2.277  1.00 18.95           O  
+ATOM    649  CB  ILE A 103      25.883 -16.321   0.634  1.00 17.88           C  
+ATOM    650  CG1 ILE A 103      26.896 -17.111  -0.193  1.00 17.49           C  
+ATOM    651  CG2 ILE A 103      25.152 -15.335  -0.267  1.00 17.47           C  
+ATOM    652  CD1 ILE A 103      26.266 -17.985  -1.286  1.00 15.46           C  
+ATOM    653  N   TYR A 104      24.791 -15.269   3.417  1.00 26.57           N  
+ATOM    654  CA  TYR A 104      23.812 -14.487   4.168  1.00 30.90           C  
+ATOM    655  C   TYR A 104      24.384 -13.445   5.095  1.00 31.73           C  
+ATOM    656  O   TYR A 104      23.786 -12.399   5.278  1.00 31.18           O  
+ATOM    657  CB  TYR A 104      22.841 -15.375   4.922  1.00 36.22           C  
+ATOM    658  CG  TYR A 104      21.502 -15.350   4.254  1.00 43.21           C  
+ATOM    659  CD1 TYR A 104      21.219 -16.222   3.208  1.00 46.10           C  
+ATOM    660  CD2 TYR A 104      20.546 -14.381   4.591  1.00 47.20           C  
+ATOM    661  CE1 TYR A 104      20.031 -16.134   2.505  1.00 49.00           C  
+ATOM    662  CE2 TYR A 104      19.338 -14.286   3.885  1.00 50.18           C  
+ATOM    663  CZ  TYR A 104      19.091 -15.175   2.840  1.00 51.57           C  
+ATOM    664  OH  TYR A 104      17.904 -15.133   2.138  1.00 53.78           O  
+ATOM    665  N   ARG A 105      25.558 -13.712   5.652  1.00 35.53           N  
+ATOM    666  CA  ARG A 105      26.227 -12.764   6.549  1.00 34.37           C  
+ATOM    667  C   ARG A 105      26.539 -11.468   5.814  1.00 30.61           C  
+ATOM    668  O   ARG A 105      26.762 -10.429   6.439  1.00 32.92           O  
+ATOM    669  CB  ARG A 105      27.538 -13.365   7.096  1.00 38.15           C  
+ATOM    670  CG  ARG A 105      27.350 -14.668   7.876  1.00 43.81           C  
+ATOM    671  CD  ARG A 105      28.516 -14.975   8.808  1.00 49.18           C  
+ATOM    672  NE  ARG A 105      29.578 -15.760   8.174  1.00 54.51           N  
+ATOM    673  CZ  ARG A 105      30.684 -15.253   7.623  1.00 57.35           C  
+ATOM    674  NH1 ARG A 105      30.904 -13.938   7.603  1.00 58.70           N  
+ATOM    675  NH2 ARG A 105      31.589 -16.072   7.106  1.00 57.31           N  
+ATOM    676  N   ASN A 106      26.546 -11.532   4.487  1.00 27.25           N  
+ATOM    677  CA  ASN A 106      26.864 -10.377   3.657  1.00 27.34           C  
+ATOM    678  C   ASN A 106      25.679  -9.699   3.022  1.00 27.34           C  
+ATOM    679  O   ASN A 106      25.842  -8.848   2.149  1.00 25.54           O  
+ATOM    680  CB  ASN A 106      27.853 -10.770   2.563  1.00 30.39           C  
+ATOM    681  CG  ASN A 106      29.258 -10.946   3.091  1.00 30.78           C  
+ATOM    682  OD1 ASN A 106      29.664 -12.058   3.420  1.00 31.77           O  
+ATOM    683  ND2 ASN A 106      30.002  -9.839   3.207  1.00 28.54           N  
+ATOM    684  N   LEU A 107      24.487 -10.065   3.465  1.00 29.67           N  
+ATOM    685  CA  LEU A 107      23.276  -9.482   2.929  1.00 28.94           C  
+ATOM    686  C   LEU A 107      22.467  -8.866   4.044  1.00 30.37           C  
+ATOM    687  O   LEU A 107      22.684  -9.133   5.225  1.00 29.22           O  
+ATOM    688  CB  LEU A 107      22.390 -10.558   2.300  1.00 25.42           C  
+ATOM    689  CG  LEU A 107      22.846 -11.433   1.151  1.00 22.75           C  
+ATOM    690  CD1 LEU A 107      21.897 -12.599   1.086  1.00 23.42           C  
+ATOM    691  CD2 LEU A 107      22.903 -10.680  -0.153  1.00 20.95           C  
+ATOM    692  N   VAL A 108      21.459  -8.118   3.631  1.00 32.60           N  
+ATOM    693  CA  VAL A 108      20.518  -7.502   4.535  1.00 34.59           C  
+ATOM    694  C   VAL A 108      19.180  -7.624   3.820  1.00 34.90           C  
+ATOM    695  O   VAL A 108      19.119  -7.559   2.589  1.00 32.74           O  
+ATOM    696  CB  VAL A 108      20.914  -6.048   4.869  1.00 36.33           C  
+ATOM    697  CG1 VAL A 108      21.650  -5.412   3.709  1.00 37.75           C  
+ATOM    698  CG2 VAL A 108      19.690  -5.236   5.243  1.00 36.99           C  
+ATOM    699  N   VAL A 109      18.143  -7.864   4.619  1.00 38.64           N  
+ATOM    700  CA  VAL A 109      16.736  -8.058   4.213  1.00 40.78           C  
+ATOM    701  C   VAL A 109      16.520  -9.550   3.941  1.00 42.51           C  
+ATOM    702  O   VAL A 109      17.481 -10.242   3.539  1.00 42.68           O  
+ATOM    703  CB  VAL A 109      16.277  -7.204   2.975  1.00 41.86           C  
+ATOM    704  CG1 VAL A 109      14.762  -7.298   2.791  1.00 41.92           C  
+ATOM    705  CG2 VAL A 109      16.649  -5.745   3.141  1.00 43.61           C  
+TER     706      VAL A 109                                                      
+ATOM    707  N   GLU B  17      32.075 -34.286 -11.853  1.00 52.56           N  
+ATOM    708  CA  GLU B  17      31.206 -33.198 -11.326  1.00 50.89           C  
+ATOM    709  C   GLU B  17      31.909 -31.865 -11.563  1.00 44.52           C  
+ATOM    710  O   GLU B  17      32.999 -31.632 -11.049  1.00 46.37           O  
+ATOM    711  CB  GLU B  17      30.912 -33.429  -9.824  1.00 55.17           C  
+ATOM    712  CG  GLU B  17      32.078 -34.013  -8.980  1.00 58.48           C  
+ATOM    713  CD  GLU B  17      32.839 -32.976  -8.139  1.00 60.32           C  
+ATOM    714  OE1 GLU B  17      32.302 -32.543  -7.098  1.00 60.54           O  
+ATOM    715  OE2 GLU B  17      33.988 -32.618  -8.498  1.00 60.63           O  
+ATOM    716  N   THR B  18      31.324 -31.015 -12.390  1.00 36.89           N  
+ATOM    717  CA  THR B  18      31.948 -29.737 -12.658  1.00 32.17           C  
+ATOM    718  C   THR B  18      31.419 -28.661 -11.707  1.00 26.92           C  
+ATOM    719  O   THR B  18      30.376 -28.848 -11.062  1.00 25.44           O  
+ATOM    720  CB  THR B  18      31.733 -29.316 -14.107  1.00 33.65           C  
+ATOM    721  OG1 THR B  18      30.372 -28.917 -14.291  1.00 33.86           O  
+ATOM    722  CG2 THR B  18      32.040 -30.485 -15.032  1.00 35.00           C  
+ATOM    723  N   PHE B  19      32.143 -27.542 -11.625  1.00 22.45           N  
+ATOM    724  CA  PHE B  19      31.769 -26.453 -10.742  1.00 17.73           C  
+ATOM    725  C   PHE B  19      30.344 -26.019 -10.974  1.00 21.74           C  
+ATOM    726  O   PHE B  19      29.549 -25.992 -10.043  1.00 22.84           O  
+ATOM    727  CB  PHE B  19      32.674 -25.245 -10.916  1.00 12.04           C  
+ATOM    728  CG  PHE B  19      32.265 -24.076 -10.062  1.00 12.01           C  
+ATOM    729  CD1 PHE B  19      32.438 -24.116  -8.685  1.00 12.17           C  
+ATOM    730  CD2 PHE B  19      31.667 -22.955 -10.628  1.00 11.53           C  
+ATOM    731  CE1 PHE B  19      32.021 -23.055  -7.889  1.00 13.45           C  
+ATOM    732  CE2 PHE B  19      31.246 -21.888  -9.839  1.00 10.96           C  
+ATOM    733  CZ  PHE B  19      31.421 -21.935  -8.468  1.00 11.75           C  
+ATOM    734  N   SER B  20      30.030 -25.693 -12.225  1.00 24.64           N  
+ATOM    735  CA  SER B  20      28.703 -25.237 -12.606  1.00 26.30           C  
+ATOM    736  C   SER B  20      27.575 -26.173 -12.205  1.00 27.49           C  
+ATOM    737  O   SER B  20      26.509 -25.712 -11.822  1.00 28.40           O  
+ATOM    738  CB  SER B  20      28.652 -24.947 -14.093  1.00 27.55           C  
+ATOM    739  OG  SER B  20      28.286 -23.593 -14.268  1.00 30.01           O  
+ATOM    740  N   ASP B  21      27.809 -27.478 -12.284  1.00 27.30           N  
+ATOM    741  CA  ASP B  21      26.814 -28.452 -11.882  1.00 28.79           C  
+ATOM    742  C   ASP B  21      26.639 -28.352 -10.378  1.00 29.54           C  
+ATOM    743  O   ASP B  21      25.519 -28.300  -9.873  1.00 33.11           O  
+ATOM    744  CB  ASP B  21      27.281 -29.875 -12.205  1.00 33.00           C  
+ATOM    745  CG  ASP B  21      27.479 -30.112 -13.692  1.00 38.52           C  
+ATOM    746  OD1 ASP B  21      26.877 -29.358 -14.503  1.00 39.73           O  
+ATOM    747  OD2 ASP B  21      28.238 -31.057 -14.042  1.00 40.32           O  
+ATOM    748  N   LEU B  22      27.761 -28.324  -9.665  1.00 26.27           N  
+ATOM    749  CA  LEU B  22      27.753 -28.274  -8.217  1.00 21.85           C  
+ATOM    750  C   LEU B  22      27.124 -27.006  -7.657  1.00 22.11           C  
+ATOM    751  O   LEU B  22      26.320 -27.064  -6.716  1.00 24.72           O  
+ATOM    752  CB  LEU B  22      29.180 -28.412  -7.685  1.00 18.73           C  
+ATOM    753  CG  LEU B  22      29.872 -29.738  -7.354  1.00 15.80           C  
+ATOM    754  CD1 LEU B  22      29.042 -30.916  -7.782  1.00 14.53           C  
+ATOM    755  CD2 LEU B  22      31.236 -29.774  -8.020  1.00 14.98           C  
+ATOM    756  N   TRP B  23      27.477 -25.871  -8.251  1.00 19.21           N  
+ATOM    757  CA  TRP B  23      27.021 -24.553  -7.803  1.00 20.10           C  
+ATOM    758  C   TRP B  23      25.532 -24.284  -8.011  1.00 25.27           C  
+ATOM    759  O   TRP B  23      24.919 -23.498  -7.297  1.00 27.09           O  
+ATOM    760  CB  TRP B  23      27.892 -23.448  -8.451  1.00 14.64           C  
+ATOM    761  CG  TRP B  23      27.585 -22.055  -8.009  1.00 11.74           C  
+ATOM    762  CD1 TRP B  23      26.730 -21.178  -8.613  1.00 10.40           C  
+ATOM    763  CD2 TRP B  23      28.090 -21.382  -6.842  1.00 11.59           C  
+ATOM    764  NE1 TRP B  23      26.659 -20.002  -7.892  1.00  8.62           N  
+ATOM    765  CE2 TRP B  23      27.478 -20.101  -6.799  1.00 10.54           C  
+ATOM    766  CE3 TRP B  23      28.990 -21.731  -5.830  1.00 11.67           C  
+ATOM    767  CZ2 TRP B  23      27.738 -19.177  -5.784  1.00 11.03           C  
+ATOM    768  CZ3 TRP B  23      29.251 -20.809  -4.825  1.00 10.73           C  
+ATOM    769  CH2 TRP B  23      28.623 -19.548  -4.812  1.00 10.81           C  
+ATOM    770  N   LYS B  24      24.939 -24.930  -8.991  1.00 30.12           N  
+ATOM    771  CA  LYS B  24      23.530 -24.716  -9.231  1.00 35.48           C  
+ATOM    772  C   LYS B  24      22.646 -25.442  -8.219  1.00 35.68           C  
+ATOM    773  O   LYS B  24      21.451 -25.171  -8.134  1.00 39.75           O  
+ATOM    774  CB  LYS B  24      23.180 -25.083 -10.671  1.00 41.39           C  
+ATOM    775  CG  LYS B  24      23.805 -24.114 -11.676  1.00 46.84           C  
+ATOM    776  CD  LYS B  24      23.803 -24.649 -13.100  1.00 50.66           C  
+ATOM    777  CE  LYS B  24      24.657 -23.764 -13.999  1.00 52.44           C  
+ATOM    778  NZ  LYS B  24      24.754 -24.351 -15.355  1.00 53.53           N  
+ATOM    779  N   LEU B  25      23.240 -26.308  -7.408  1.00 31.53           N  
+ATOM    780  CA  LEU B  25      22.485 -27.035  -6.394  1.00 28.43           C  
+ATOM    781  C   LEU B  25      22.403 -26.295  -5.067  1.00 27.36           C  
+ATOM    782  O   LEU B  25      22.155 -26.900  -4.030  1.00 28.91           O  
+ATOM    783  CB  LEU B  25      23.113 -28.401  -6.153  1.00 28.84           C  
+ATOM    784  CG  LEU B  25      23.201 -29.321  -7.366  1.00 30.87           C  
+ATOM    785  CD1 LEU B  25      23.891 -30.600  -6.922  1.00 30.42           C  
+ATOM    786  CD2 LEU B  25      21.808 -29.605  -7.945  1.00 30.75           C  
+ATOM    787  N   LEU B  26      22.657 -24.998  -5.083  1.00 28.16           N  
+ATOM    788  CA  LEU B  26      22.616 -24.202  -3.862  1.00 30.58           C  
+ATOM    789  C   LEU B  26      21.235 -23.583  -3.733  1.00 32.69           C  
+ATOM    790  O   LEU B  26      20.630 -23.223  -4.753  1.00 33.43           O  
+ATOM    791  CB  LEU B  26      23.652 -23.069  -3.918  1.00 30.27           C  
+ATOM    792  CG  LEU B  26      25.131 -23.345  -4.163  1.00 29.57           C  
+ATOM    793  CD1 LEU B  26      25.825 -22.010  -4.268  1.00 29.65           C  
+ATOM    794  CD2 LEU B  26      25.723 -24.177  -3.038  1.00 29.90           C  
+ATOM    795  N   PRO B  27      20.753 -23.387  -2.477  1.00 32.15           N  
+ATOM    796  CA  PRO B  27      19.442 -22.801  -2.172  1.00 32.91           C  
+ATOM    797  C   PRO B  27      19.329 -21.458  -2.877  1.00 36.74           C  
+ATOM    798  O   PRO B  27      20.105 -20.538  -2.608  1.00 37.93           O  
+ATOM    799  CB  PRO B  27      19.491 -22.646  -0.660  1.00 31.00           C  
+ATOM    800  CG  PRO B  27      20.369 -23.774  -0.245  1.00 28.74           C  
+ATOM    801  CD  PRO B  27      21.480 -23.661  -1.226  1.00 29.37           C  
+ATOM    802  N   GLU B  28      18.368 -21.373  -3.794  1.00 39.68           N  
+ATOM    803  CA  GLU B  28      18.139 -20.187  -4.619  1.00 41.42           C  
+ATOM    804  C   GLU B  28      17.306 -19.049  -4.048  1.00 41.07           C  
+ATOM    805  O   GLU B  28      17.039 -18.062  -4.733  1.00 44.94           O  
+ATOM    806  CB  GLU B  28      17.603 -20.610  -5.988  1.00 43.50           C  
+ATOM    807  CG  GLU B  28      16.553 -21.693  -5.923  1.00 46.41           C  
+ATOM    808  CD  GLU B  28      16.395 -22.434  -7.228  1.00 50.74           C  
+ATOM    809  OE1 GLU B  28      17.341 -22.426  -8.054  1.00 50.52           O  
+ATOM    810  OE2 GLU B  28      15.315 -23.043  -7.418  1.00 54.75           O  
+ATOM    811  N   ASN B  29      16.925 -19.172  -2.791  1.00 37.74           N  
+ATOM    812  CA  ASN B  29      16.147 -18.147  -2.112  1.00 37.72           C  
+ATOM    813  C   ASN B  29      16.548 -18.261  -0.669  1.00 30.80           C  
+ATOM    814  O   ASN B  29      17.159 -19.284  -0.370  1.00 28.87           O  
+ATOM    815  CB  ASN B  29      14.634 -18.393  -2.256  1.00 44.98           C  
+ATOM    816  CG  ASN B  29      14.044 -17.784  -3.540  1.00 49.82           C  
+ATOM    817  OD1 ASN B  29      14.536 -16.773  -4.071  1.00 50.99           O  
+ATOM    818  ND2 ASN B  29      12.963 -18.387  -4.023  1.00 51.64           N  
+ATOM    819  OXT ASN B  29      16.296 -17.351   0.139  1.00 30.36           O  
+TER     820      ASN B  29                                                      
+MASTER      273    0    0    5    2    0    0    6  818    2    0   11          
+END                                                                             

targets/mdm2_1ycr_pocket_excerpt.pdb

@@ -0,0 +1,61 @@
+ATOM    198  N   MET A  50      17.724 -13.577  -4.359  1.00 26.64           N  
+ATOM    199  CA  MET A  50      18.794 -14.502  -3.998  1.00 28.05           C  
+ATOM    200  C   MET A  50      19.413 -15.149  -5.246  1.00 28.41           C  
+ATOM    201  O   MET A  50      20.624 -15.353  -5.303  1.00 31.46           O  
+ATOM    202  CB  MET A  50      18.290 -15.585  -3.043  1.00 29.52           C  
+ATOM    203  CG  MET A  50      18.786 -15.430  -1.616  1.00 31.67           C  
+ATOM    204  SD  MET A  50      20.561 -15.673  -1.478  1.00 33.21           S  
+ATOM    205  CE  MET A  50      20.698 -17.337  -2.115  1.00 33.22           C  
+ATOM    231  N   LEU A  54      23.569 -15.414  -6.415  1.00 20.11           N  
+ATOM    232  CA  LEU A  54      24.244 -16.672  -6.687  1.00 17.78           C  
+ATOM    233  C   LEU A  54      24.751 -16.780  -8.105  1.00 18.36           C  
+ATOM    234  O   LEU A  54      25.816 -17.334  -8.323  1.00 23.49           O  
+ATOM    235  CB  LEU A  54      23.318 -17.850  -6.420  1.00 16.46           C  
+ATOM    236  CG  LEU A  54      22.858 -18.137  -4.996  1.00 14.65           C  
+ATOM    237  CD1 LEU A  54      21.786 -19.217  -5.048  1.00 15.10           C  
+ATOM    238  CD2 LEU A  54      24.023 -18.574  -4.154  1.00 11.49           C  
+ATOM    270  N   GLY A  58      28.606 -16.903  -8.877  1.00 13.03           N  
+ATOM    271  CA  GLY A  58      29.093 -18.105  -9.525  1.00 12.30           C  
+ATOM    272  C   GLY A  58      29.881 -17.738 -10.769  1.00 15.61           C  
+ATOM    273  O   GLY A  58      30.833 -18.418 -11.126  1.00 19.99           O  
+ATOM    295  N   ILE A  61      33.478 -16.702  -9.727  1.00 15.26           N  
+ATOM    296  CA  ILE A  61      34.274 -17.877  -9.450  1.00 13.48           C  
+ATOM    297  C   ILE A  61      34.684 -18.570 -10.724  1.00 16.31           C  
+ATOM    298  O   ILE A  61      35.862 -18.831 -10.943  1.00 18.13           O  
+ATOM    299  CB  ILE A  61      33.497 -18.858  -8.544  1.00 12.76           C  
+ATOM    300  CG1 ILE A  61      33.109 -18.151  -7.243  1.00 11.76           C  
+ATOM    301  CG2 ILE A  61      34.337 -20.069  -8.235  1.00 13.49           C  
+ATOM    302  CD1 ILE A  61      32.359 -19.041  -6.269  1.00 13.72           C  
+ATOM    346  N   TYR A  67      38.179 -22.331  -8.806  1.00  8.57           N  
+ATOM    347  CA  TYR A  67      37.861 -23.681  -8.338  1.00 12.51           C  
+ATOM    348  C   TYR A  67      39.016 -24.624  -8.635  1.00 16.43           C  
+ATOM    349  O   TYR A  67      39.865 -24.328  -9.477  1.00 19.05           O  
+ATOM    350  CB  TYR A  67      36.567 -24.197  -8.995  1.00 11.42           C  
+ATOM    351  CG  TYR A  67      36.529 -23.987 -10.501  1.00 15.91           C  
+ATOM    352  CD1 TYR A  67      37.095 -24.922 -11.377  1.00 18.44           C  
+ATOM    353  CD2 TYR A  67      35.967 -22.837 -11.052  1.00 17.76           C  
+ATOM    354  CE1 TYR A  67      37.102 -24.717 -12.744  1.00 17.83           C  
+ATOM    355  CE2 TYR A  67      35.975 -22.623 -12.422  1.00 19.57           C  
+ATOM    356  CZ  TYR A  67      36.544 -23.567 -13.259  1.00 20.81           C  
+ATOM    357  OH  TYR A  67      36.557 -23.357 -14.625  1.00 26.44           O  
+ATOM    555  N   VAL A  93      31.773 -26.173  -2.288  1.00 17.37           N  
+ATOM    556  CA  VAL A  93      30.426 -25.784  -2.700  1.00 18.30           C  
+ATOM    557  C   VAL A  93      29.429 -26.853  -2.295  1.00 20.89           C  
+ATOM    558  O   VAL A  93      28.225 -26.606  -2.273  1.00 25.39           O  
+ATOM    559  CB  VAL A  93      30.275 -25.513  -4.223  1.00 15.03           C  
+ATOM    560  CG1 VAL A  93      31.333 -24.544  -4.718  1.00 16.89           C  
+ATOM    561  CG2 VAL A  93      30.274 -26.792  -4.990  1.00 12.62           C  
+ATOM    618  N   TYR A 100      25.598 -21.070   2.126  1.00 19.20           N  
+ATOM    619  CA  TYR A 100      24.403 -20.267   2.326  1.00 18.81           C  
+ATOM    620  C   TYR A 100      24.547 -19.345   3.510  1.00 16.22           C  
+ATOM    621  O   TYR A 100      24.117 -18.185   3.454  1.00 19.82           O  
+ATOM    622  CB  TYR A 100      23.190 -21.153   2.496  1.00 24.97           C  
+ATOM    623  CG  TYR A 100      21.898 -20.417   2.284  1.00 30.83           C  
+ATOM    624  CD1 TYR A 100      21.482 -20.044   1.004  1.00 31.83           C  
+ATOM    625  CD2 TYR A 100      21.095 -20.079   3.366  1.00 35.02           C  
+ATOM    626  CE1 TYR A 100      20.306 -19.348   0.814  1.00 34.30           C  
+ATOM    627  CE2 TYR A 100      19.917 -19.384   3.192  1.00 37.14           C  
+ATOM    628  CZ  TYR A 100      19.526 -19.019   1.921  1.00 38.42           C  
+ATOM    629  OH  TYR A 100      18.367 -18.281   1.803  1.00 42.34           O  
+TER
+END

targets/smoke_target.pdb

@@ -0,0 +1,12 @@
+ATOM      1  N   GLY A   1      11.104  13.207   9.348  1.00 20.00           N
+ATOM      2  CA  GLY A   1      12.560  13.286   9.460  1.00 20.00           C
+ATOM      3  C   GLY A   1      13.006  14.735   9.754  1.00 20.00           C
+ATOM      4  O   GLY A   1      12.258  15.666   9.401  1.00 20.00           O
+ATOM      5  N   ALA A   2      14.224  14.907  10.357  1.00 20.00           N
+ATOM      6  CA  ALA A   2      14.782  16.258  10.654  1.00 20.00           C
+ATOM      7  C   ALA A   2      16.252  16.306  10.963  1.00 20.00           C
+ATOM      8  O   ALA A   2      16.989  15.338  10.760  1.00 20.00           O
+ATOM      9  N   LEU A   3      16.667  17.440  11.484  1.00 20.00           N
+ATOM     10  CA  LEU A   3      18.052  17.613  11.833  1.00 20.00           C
+TER
+END