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Showing structure for FDB008098 (1-Hydroxy-2-butanone)
521300 -OEChem-09042103473D 14 13 0 0 0 0 0 0 0999 V2000 -2.4281 -0.1000 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 -1.2761 0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 0.7674 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -0.0460 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -0.1013 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 0.7559 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.3917 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 1.4195 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 -0.7582 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 -0.7329 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 0.5216 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 1.3733 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 1.3863 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 0.4645 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 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 3 8 1 0 0 0 0 4 6 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 M END > <PUBCHEM_COMPOUND_CID> 521300 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 11 13 16 15 3 5 9 4 2 10 14 6 7 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 14 0.4 2 -0.57 3 0.06 4 0.45 6 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0007F45400000001 > <PUBCHEM_MMFF94_ENERGY> 0.5669 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.305 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18335422378415137020 20096714 4 18409729581865129624 21040471 1 18410575102038159400 29004967 10 14189577454970392420 5460574 1 9223232944539478340 > <PUBCHEM_SHAPE_MULTIPOLES> 111.74 3.11 1.01 0.58 0.14 0.13 0 -0.12 0.02 -0.01 0 0.04 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 197.735 > <PUBCHEM_SHAPE_VOLUME> 73.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008098 (1-Hydroxy-2-butanone)