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Showing structure for BMDB0000172 (L-Isoleucine)
6306 -OEChem-10221911173D 22 21 0 1 0 0 0 0 0999 V2000 1.7318 1.0709 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 0.4785 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -1.6112 0.9265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -0.1966 -0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5599 -0.8012 -0.2932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3284 0.7162 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.2949 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.3375 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 0.3007 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 0.4240 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -1.4200 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 1.5338 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 0.1596 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -1.9957 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 -1.8650 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 -0.8738 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 1.8589 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 2.0653 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 0.5847 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -1.0328 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -2.0056 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 1.7712 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6306 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 15 2 4 16 10 14 5 7 12 13 6 9 11 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.65 2 -0.57 20 0.36 21 0.36 22 0.5 3 -0.99 5 0.33 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 7 hydrophobe 1 8 hydrophobe 3 1 2 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000018A200000001 > <PUBCHEM_MMFF94_ENERGY> 8.591 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 17988923340795149985 15775835 57 18342177743407050089 18185500 45 18410566280106755181 20653085 51 18130244734222865096 20711978 78 16950847990193428539 21040471 1 18201444623196706381 23552423 10 18410576175601031871 24536 1 18187651335593753062 29004967 10 17168424844207875553 5084963 1 18188757461608289094 > <PUBCHEM_SHAPE_MULTIPOLES> 168.5 3.29 1.53 1.05 0.65 0.29 -0.04 -1.32 0.1 0.61 0.06 -0.36 0.02 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 311.09 > <PUBCHEM_SHAPE_VOLUME> 106.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000172 (L-Isoleucine)