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Showing structure for BMDB0004983 (Dimethyl sulfone)
6213 -OEChem-09032120563D 11 10 0 0 0 0 0 0 0999 V2000 0.0000 -0.1567 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.8716 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8687 1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 0.9487 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 0.9484 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 0.3486 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 1.5678 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 1.5660 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 1.5677 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 0.3482 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 1.5657 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 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 M END > <PUBCHEM_COMPOUND_CID> 6213 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 1.09 2 -0.65 3 -0.65 4 0.11 5 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000184500000001 > <PUBCHEM_MMFF94_ENERGY> 4.8984 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.166 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9187342685785400928 20096714 4 18410849945432767520 21015797 1 17835756938307049829 5943 1 17401704953508010336 > <PUBCHEM_SHAPE_MULTIPOLES> 95.01 1.43 1.22 1.09 0 0.07 0 0.74 0 0 0 0 -0.45 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 154.289 > <PUBCHEM_SHAPE_VOLUME> 67.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004983 (Dimethyl sulfone)