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/tests/data/pdb/4lb3_ligand.sdf
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--- a +++ b/tests/data/pdb/4lb3_ligand.sdf @@ -0,0 +1,54 @@ + + RDKit 3D + + 24 25 0 0 0 0 0 0 0 0999 V2000 + 4.1860 -3.9740 11.3720 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4090 -4.4850 11.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2320 -3.9510 12.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -4.4770 12.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8340 -3.5810 13.9780 I 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9410 -5.5210 11.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0960 -6.0430 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8130 -5.5260 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8470 -6.0460 9.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5670 -6.8750 8.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6170 -8.1960 8.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0740 -8.7730 9.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4940 -8.9320 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0760 -10.1060 8.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9510 -10.8370 7.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2470 -10.3480 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3610 -11.2360 5.2590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7030 -9.1730 5.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8180 -8.4590 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2140 -7.3220 6.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7520 -6.6030 5.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9920 -5.8410 5.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7040 -5.3980 4.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2090 -5.6880 6.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 2 0 + 2 8 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 2 0 + 6 7 1 0 + 7 8 2 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 2 0 + 11 13 1 0 + 13 14 2 0 + 13 19 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 16 18 1 0 + 18 19 2 0 + 19 20 1 0 + 20 21 1 0 + 21 22 1 0 + 22 23 2 0 + 22 24 1 0 +M END