--- a +++ b/tests/data/pdb/4ljh_ligand.sdf @@ -0,0 +1,28 @@ + + RDKit 3D + + 11 12 0 0 0 0 0 0 0 0999 V2000 + 17.1490 16.6180 35.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4580 15.3420 35.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 16.9010 14.1450 35.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2670 15.2030 36.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3780 16.1850 36.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1880 15.7440 37.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8310 14.3650 37.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7130 13.3920 36.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9150 13.8400 36.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9520 13.1770 35.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9720 11.7520 35.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 2 4 1 0 + 3 10 2 0 + 4 5 2 0 + 4 9 1 0 + 5 6 1 0 + 6 7 2 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 +M END