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/tests/data/pdb/3kwa_ligand.sdf
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| a | b/tests/data/pdb/3kwa_ligand.sdf | ||
|---|---|---|---|
| 1 | ligand |
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| 2 | RDKit 3D |
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| 3 | |||
| 4 | 14 13 0 0 0 0 0 0 0 0999 V2000 |
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| 5 | -4.2887 -0.9243 11.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 6 | -5.1340 -1.3861 12.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 7 | -5.9322 -0.2038 12.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 8 | -5.6209 0.1068 14.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 9 | -4.2178 0.0726 14.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 10 | -3.6048 -1.2253 15.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 11 | -2.1122 -1.1901 15.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 12 | -1.9715 -0.3214 16.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 13 | -3.3621 0.0720 16.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 14 | -4.1390 -1.1024 17.2499 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 15 | -5.4511 -1.0588 17.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 16 | -5.9965 -2.4646 17.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 17 | -4.9842 -3.4212 18.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 18 | -4.4345 -4.3236 17.6034 N 0 0 0 0 0 0 0 0 0 0 0 0 |
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| 19 | 1 2 1 0 |
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| 20 | 2 3 1 0 |
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| 21 | 3 4 1 0 |
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| 22 | 4 5 1 0 |
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| 23 | 5 6 1 0 |
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| 24 | 6 7 1 0 |
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| 25 | 7 8 1 0 |
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| 26 | 8 9 1 0 |
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| 27 | 9 10 1 0 |
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| 28 | 10 11 1 0 |
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| 29 | 11 12 1 0 |
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| 30 | 12 13 1 0 |
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| 31 | 13 14 1 0 |
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| 32 | M CHG 4 1 1 5 1 10 1 14 1 |
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| 33 | M END |
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| 34 | $$$$ |