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Showing structure for FDB021862 (3-Mercapto-2-oxopropanoic acid)
98 -OEChem-03112023013D 11 10 0 0 0 0 0 0 0999 V2000 2.9238 -0.0919 0.0091 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 1.4622 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 0.8232 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -1.4048 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -0.8163 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 0.2524 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 -0.2249 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -1.4546 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -1.4149 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.5688 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 0.5496 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 98 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.41 10 0.18 11 0.5 2 -0.57 3 -0.65 4 -0.57 5 0.29 6 0.51 7 0.72 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000006200000001 > <PUBCHEM_MMFF94_ENERGY> 9.2 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.368 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18341037623274609338 139733 1 9223232944491914630 14390081 3 18273208686437756704 16714656 1 18338518534444648244 21040471 1 18266459802134937261 23552423 10 18260271815566995646 29004967 10 18341617027094825586 5460574 1 9223227451292046566 > <PUBCHEM_SHAPE_MULTIPOLES> 130.3 3.38 1.25 0.59 1.72 0.04 0 -0.18 0.01 -0.34 0.01 0.09 -0.01 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 237.081 > <PUBCHEM_SHAPE_VOLUME> 83.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021862 (3-Mercapto-2-oxopropanoic acid)