ingenix/lig_ds_octo_smoke · Datasets at Hugging Face

ligand_ids sequencelengths 1 1	ligand_pdb_ids sequencelengths 1 1	ligand_parsed_mols sequencelengths 1 1	ligand_rdkit_smiles sequencelengths 1 1	ligand_token_ids sequencelengths 1 1	ligand_distances sequencelengths 1 1	ligand_adjacency sequencelengths 1 1	ligand_partial_charges sequencelengths 1 1	ligand_symmetries_in_pockets sequencelengths 1 1	ligand_symmetries_count sequencelengths 1 1
[ "db39c03210f0b6a092bfab6c1c2ab834a307dc4097316921f07c9c87a6936285" ]	[ "ETV" ]	[ "\n RDKit 2D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8817 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3083 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5218 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3650 3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8817 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 7 6 1 6\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 6\n 11 12 1 0\n 10 13 1 0\n 6 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 2 1 0\n 13 7 1 0\nM END\n" ]	[ "Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F" ]	[ [ 61, 41, 61, 41, 65, 61, 41, 41, 76, 41, 41, 65, 65, 41, 41, 49 ] ]	[ [ [ 0, 1.3872936964035034, 2.3226866722106934, 3.5904908180236816, 4.5821332931518555, 4.114532947540283, 5.560292720794678, 6.3013691902160645, 7.924936771392822, 7.562108039855957, 8.36142349243164, -1, 6.219125270843506, 3.6671254634857178, 2.4653377532958984, 2.8040847778320312 ], [ 1.3872936964035034, 0, 1.3152588605880737, 2.331538200378418, 3.4543609619140625, 2.727524757385254, 4.173647403717041, 4.960843086242676, 6.559239387512207, 6.199325084686279, 7.059812068939209, -1, 4.869880676269531, 2.394563913345337, 1.4463779926300049, 2.4026782512664795 ], [ 2.3226866722106934, 1.3152588605880737, 0, 1.367287516593933, 2.259989023208618, 2.379359006881714, 3.6946802139282227, 4.409021377563477, 6.004988670349121, 5.728984832763672, -1, -1, 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[ "744bc43c7bc7f543c52ef4db0cf0cf03ca51142bf2166b3ef5816a45e68fae09" ]	[ "S6P" ]	[ "\n RDKit 2D\n\n 16 15 0 0 0 0 0 0 0 0999 V2000\n -3.3481 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5981 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8481 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8971 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 2 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 1\n 7 9 1 0\n 9 10 1 6\n 9 11 1 0\n 11 12 1 6\n 11 13 1 0\n 13 14 1 6\n 13 15 1 0\n 15 16 1 0\nM END\n" ]	[ "O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" ]	[ [ 65, 68, 65, 65, 65, 41, 41, 65, 41, 65, 41, 65, 41, 65, 41, 65 ] ]	[ [ [ 0, 1.496732234954834, 2.5892269611358643, 2.5925910472869873, 2.6253206729888916, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ], [ 1.496732234954834, 0, 1.6266433000564575, 1.6280406713485718, 1.6262702941894531, 2.5656535625457764, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ], [ 2.5892269611358643, 1.6266433000564575, 0, 2.566157102584839, 2.6063032150268555, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ], [ 2.5925910472869873, 1.6280406713485718, 2.566157102584839, 0, 2.6066646575927734, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1 ], [ 2.6253206729888916, 1.6262702941894531, 2.6063032150268555, 2.6066646575927734, 0, 1.4117766618728638, 2.4035778045654297, -1, -1, -1, -1, -1, -1, -1, -1, -1 ], [ -1, 2.5656535625457764, -1, -1, 1.4117766618728638, 0, 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[ "198a99e90e20c375756168c79171fb908d976d7f67d3cbb681f1d13be61edf4a" ]	[ "FKF" ]	[ "\n RDKit 2D\n\n 31 34 0 0 0 0 0 0 0 0999 V2000\n -5.2020 -8.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.8901 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0048 -6.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.4314 -6.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5461 -5.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.2343 -4.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.9727 -6.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 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[ "96a6f6baaf674b195df2ec51cf7d5a41adba36cf3e1947ab27d485b7c710f215" ]	[ "MAN-BMA-BMA" ]	[ "\n RDKit 2D\n\n 34 36 0 0 0 0 0 0 0 0999 V2000\n 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 -10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 3 2 1 1\n 3 4 1 0\n 4 5 1 0\n 5 6 1 1\n 7 6 1 6\n 7 8 1 0\n 8 9 1 1\n 8 10 1 0\n 10 11 1 1\n 10 12 1 0\n 12 13 1 1\n 14 13 1 6\n 14 15 1 0\n 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[ "678e4331fb8d97074ddf59cbdcd8bceec88731c2d3476693ac3af9ec5b5ee735" ]	[ "QQ4" ]	[ "\n RDKit 2D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n 9.5079 12.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0406 12.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5771 10.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5808 9.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1173 8.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6501 7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1865 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1902 5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7267 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2595 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7849 5.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0967 6.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7977 7.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3170 6.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2931 5.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4569 4.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7960 2.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6776 0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7960 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3694 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3694 1.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1559 2.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6575 5.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2676 6.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7593 6.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0712 5.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7722 4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6154 3.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6464 8.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 10.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 11.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5445 10.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1546 8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4046 7.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0480 9.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6581 11.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 11.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4618 9.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1628 8.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3716 7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0369 13.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5452 13.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9351 14.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0498 15.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3488 14.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7191 15.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 4 3 1 6\n 4 5 1 0\n 6 5 1 6\n 6 7 1 0\n 8 7 1 6\n 8 9 1 0\n 10 9 1 6\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 10 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 8 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 6 31 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 2 0\n 4 37 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 1 0\n 40 41 1 0\n 41 42 2 0\n 2 43 1 0\n 43 44 1 0\n 44 45 1 0\n 45 46 1 0\n 46 47 1 0\n 47 48 2 0\n 17 13 1 0\n 23 19 1 0\n 29 25 1 0\n 35 31 1 0\n 41 37 1 0\n 47 43 1 0\nM END\n" ]	[ "C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O" ]	[ [ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 61, 41, 41, 41, 41, 65, 61, 41, 41, 41, 41, 65, 61, 41, 41, 41, 41, 65, 61, 41, 41, 41, 41, 65, 61, 41, 41, 41, 41, 65, 61, 41, 41, 41, 41, 65 ] ]	[ [ [ 0, 1.5258300304412842, 2.5453579425811768, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, 2.437514543533325, 3.3539159297943115, 4.432099342346191, 4.448929309844971, 3.2566187381744385, -1 ], [ 1.5258300304412842, 0, 1.5205800533294678, 2.609835624694824, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, -1, 1.464868187904358, 2.562304735183716, 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[ "252c11f306e81d6931958c08d60fc793d1ec0004ef032d56e6aa461019744333" ]	[ "8PL" ]	[ "\n RDKit 2D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 5.1962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 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[ "0fdf01d121e2869a229a2a8a17129657f1a98718411d9141ba03f619ae770fa4" ]	[ "AZA" ]	[ "\n RDKit 2D\n\n 11 12 0 0 0 0 0 0 0 0999 V2000\n -2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4086 3.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1470 1.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 2 1 0\n 10 6 2 0\nM END\n" ]	[ "O=c1[nH]c(=O)c2nn[nH]c2[nH]1" ]	[ [ 65, 41, 61, 41, 65, 41, 61, 61, 61, 41, 61 ] ]	[ [ [ 0, 1.2389850616455078, 2.2715578079223633, 3.5476200580596924, 4.548433780670166, 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[ "04e2888e01e8060d1e6014597b368774680053db313c70ce39712e8df6fa4d2b" ]	[ "PQS" ]	[ "\n RDKit 2D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 7 14 1 0\n 14 15 2 0\n 15 4 1 0\n 13 8 1 0\nM END\n" ]	[ "O=C(O)c1ccc(-c2ccccn2)cc1" ]	[ [ 65, 41, 65, 41, 41, 41, 41, 41, 41, 41, 41, 41, 61, 41, 41 ] ]	[ [ [ 0, 1.2290469408035278, 2.2436273097991943, 2.3914191722869873, -1, 4.538431644439697, 5.078945159912109, 6.526723384857178, 7.344554424285889, 8.703496932983398, 9.268016815185547, 8.580083847045898, 7.255682945251465, 4.509555339813232, -1 ], [ 1.2290469408035278, 0, 1.3577076196670532, 1.4757182598114014, 2.488337755203247, 3.7700488567352295, 4.300502300262451, 5.773164749145508, 6.637507915496826, 7.9983649253845215, 8.537099838256836, 7.831225872039795, 6.49442195892334, 3.766329050064087, 2.485507011413574 ], [ 2.2436273097991943, 1.3577076196670532, 0, 2.3977301120758057, -1, 4.487446308135986, 5.053427219390869, 6.49407958984375, 7.367769718170166, 8.710618019104004, 9.221412658691406, 8.486068725585938, 7.158137798309326, 4.516790390014648, -1 ], [ 2.3914191722869873, 1.4757182598114014, 2.3977301120758057, 0, 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[ "db39c03210f0b6a092bfab6c1c2ab834a307dc4097316921f07c9c87a6936285" ]

[ "ETV" ]

[ "\n RDKit 2D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8817 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3083 -0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n -5.3083 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.5218 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.3650 3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8817 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 4 1 0\n 4 5 2 0\n 4 6 1 0\n 7 6 1 6\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 6\n 11 12 1 0\n 10 13 1 0\n 6 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 2 1 0\n 13 7 1 0\nM END\n" ]

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[ 2 ]

[ "96a6f6baaf674b195df2ec51cf7d5a41adba36cf3e1947ab27d485b7c710f215" ]

[ "MAN-BMA-BMA" ]

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[ "e7b76b2c52547d254d8e9d03c7e7b0ea8f6bff2ad9a7d53efe4bb1a43d71a81e" ]

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[ 1 ]

[ "678e4331fb8d97074ddf59cbdcd8bceec88731c2d3476693ac3af9ec5b5ee735" ]

[ "QQ4" ]

[ "\n RDKit 2D\n\n 48 53 0 0 0 0 0 0 0 0999 V2000\n 9.5079 12.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0406 12.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.5771 10.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.5808 9.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1173 8.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.6501 7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1865 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1902 5.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7267 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2595 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7849 5.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0967 6.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7977 7.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.3170 6.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.2931 5.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4569 4.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7960 2.1491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6776 0.9356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.7960 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3694 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3694 1.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1559 2.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 8.6575 5.6260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 9.2676 6.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.7593 6.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.0712 5.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.7722 4.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.6154 3.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.6464 8.9702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.9582 10.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6592 11.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5445 10.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.1546 8.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.4046 7.5144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 10.0480 9.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.6581 11.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.1499 11.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 12.4618 9.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.1628 8.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 11.3716 7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0369 13.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5452 13.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9351 14.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0498 15.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3488 14.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7191 15.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 6\n 2 3 1 0\n 4 3 1 6\n 4 5 1 0\n 6 5 1 6\n 6 7 1 0\n 8 7 1 6\n 8 9 1 0\n 10 9 1 6\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 2 0\n 10 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 23 24 2 0\n 8 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 2 0\n 6 31 1 0\n 31 32 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 2 0\n 4 37 1 0\n 37 38 1 0\n 38 39 1 0\n 39 40 1 0\n 40 41 1 0\n 41 42 2 0\n 2 43 1 0\n 43 44 1 0\n 44 45 1 0\n 45 46 1 0\n 46 47 1 0\n 47 48 2 0\n 17 13 1 0\n 23 19 1 0\n 29 25 1 0\n 35 31 1 0\n 41 37 1 0\n 47 43 1 0\nM END\n" ]

[ "C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O)N1CCCC1=O" ]

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[ 1 ]

[ "252c11f306e81d6931958c08d60fc793d1ec0004ef032d56e6aa461019744333" ]

[ "8PL" ]

[ "\n RDKit 2D\n\n 18 18 0 0 0 0 0 0 0 0999 V2000\n 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 5.1962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 1\n 2 3 1 0\n 3 4 1 0\n 2 5 1 0\n 5 6 2 0\n 5 7 1 0\n 8 7 1 1\n 8 9 1 0\n 9 10 2 0\n 9 11 1 0\n 8 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 15 17 1 0\n 17 18 2 0\n 18 12 1 0\nM END\n" ]

[ "C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(F)cc1" ]

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[ 2 ]

[ "0fdf01d121e2869a229a2a8a17129657f1a98718411d9141ba03f619ae770fa4" ]

[ "AZA" ]

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[ "O=c1[nH]c(=O)c2nn[nH]c2[nH]1" ]

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[ 1 ]

[ "04e2888e01e8060d1e6014597b368774680053db313c70ce39712e8df6fa4d2b" ]

[ "PQS" ]

[ "\n RDKit 2D\n\n 15 16 0 0 0 0 0 0 0 0999 V2000\n 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 2 4 1 0\n 4 5 2 0\n 5 6 1 0\n 6 7 2 0\n 7 8 1 0\n 8 9 2 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 7 14 1 0\n 14 15 2 0\n 15 4 1 0\n 13 8 1 0\nM END\n" ]

[ "O=C(O)c1ccc(-c2ccccn2)cc1" ]

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