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Showing structure for FDB011934 (2,3-Butanediol)
262 -OEChem-10042217093D 16 15 0 1 0 0 0 0 0999 V2000 -0.7966 1.1912 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -1.1950 -0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.3485 0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6818 -0.3432 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8419 -0.6480 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.6465 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 0.9848 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 -0.9788 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -1.2302 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -0.1198 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -1.3355 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 0.1101 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 1.2443 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 1.3211 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 1.6371 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -0.6457 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 262 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 3 8 7 6 1 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 15 0.4 16 0.4 2 -0.68 3 0.28 4 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000010600000004 > <PUBCHEM_MMFF94_ENERGY> 7.1363 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.302 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 11167953441432159795 16714656 1 18195813087932384452 20096714 4 18131067181810508016 24536 1 17986383404193681104 29004967 10 18187654664404352419 5943 1 11015648351738658828 > <PUBCHEM_SHAPE_MULTIPOLES> 111.74 2.18 1.15 0.83 0 0 -0.05 0 0.36 0 -0.28 0 0 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 195.933 > <PUBCHEM_SHAPE_VOLUME> 74.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011934 (2,3-Butanediol)