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Showing structure for FDB021915 (Sulfite)
1099 -OEChem-10181910273D 4 3 0 0 0 0 0 0 0999 V2000 -0.0001 -0.0345 -0.5997 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 0.7050 0.1933 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2423 0.7069 0.1932 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0011 -1.3774 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 M CHG 2 2 -1 3 -1 M END > <PUBCHEM_COMPOUND_CID> 1099 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 0.62 2 -0.87 3 -0.87 4 -0.87 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 3 acceptor 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 0000044B00000001 > <PUBCHEM_MMFF94_ENERGY> 0 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.3 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18341895194640880053 20096714 4 18201438038806295161 21015797 1 8862663550749127463 5943 1 13538013298137517423 > <PUBCHEM_SHAPE_MULTIPOLES> 68.56 1.23 1.18 0.71 0 0.4 0.14 -0.47 -0.15 0 -0.15 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 104.463 > <PUBCHEM_SHAPE_VOLUME> 50.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021915 (Sulfite)