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Showing structure for BMDB0012133 (1,2-Benzoquinone)
11421 -OEChem-09042100233D 12 12 0 0 0 0 0 0 0999 V2000 -1.7326 -1.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 1.3464 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -0.7535 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 0.7537 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -1.4491 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 1.4490 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -0.7209 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -2.5318 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 2.5317 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -1.2149 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 1.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 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 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11421 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.57 10 0.15 11 0.15 12 0.15 2 -0.57 3 0.56 4 0.56 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00002C9D00000001 > <PUBCHEM_MMFF94_ENERGY> 12.5055 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.23 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18265050245545193154 20096714 4 18266459810788110418 21040471 1 18266741268616775780 23552423 10 18260834791263743086 2748010 2 18411136935358067206 29004967 10 17901952168363743579 > <PUBCHEM_SHAPE_MULTIPOLES> 152.9 2.21 1.8 0.59 0.06 0 0 0 0 0.22 0 -0.04 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 318.386 > <PUBCHEM_SHAPE_VOLUME> 85 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012133 (1,2-Benzoquinone)