Datasets
Models
Diff of
/tests/data/pdb/4bfq_ligand.sdf
[000000]
..
[3b722e]
Switch to side-by-side view
--- a +++ b/tests/data/pdb/4bfq_ligand.sdf @@ -0,0 +1,62 @@ + + RDKit 3D + + 27 30 0 0 0 0 0 0 0 0999 V2000 + 24.7300 10.6150 48.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5160 10.9130 47.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9270 11.0400 46.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5950 10.8600 46.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0950 10.9800 44.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6230 10.7780 44.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9630 11.2880 43.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7790 11.3450 45.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3210 11.4760 43.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2860 11.7990 42.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7590 11.1040 47.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4610 11.0260 48.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8300 11.2520 48.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5020 11.5520 47.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8750 11.7780 47.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5750 11.7000 48.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9010 11.4000 50.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5270 11.1780 50.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8360 10.8770 51.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4550 10.6500 51.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.8120 10.7330 50.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7240 10.3450 52.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3500 10.2590 53.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.6730 9.9630 54.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2960 9.7460 54.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.6280 9.8360 53.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3380 10.1370 52.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 11 2 3 + 3 4 2 0 + 3 8 1 0 + 4 5 1 0 + 5 6 1 0 + 5 7 2 0 + 7 9 1 0 + 8 9 2 0 + 9 10 1 0 + 11 12 1 0 + 12 13 1 0 + 12 21 2 0 + 13 14 2 0 + 13 18 1 0 + 14 15 1 0 + 15 16 2 0 + 16 17 1 0 + 17 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 22 27 1 0 + 23 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 +M END