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Showing structure for FDB003197 (Dihydro-2-methyl-3(2H)-furanone)
18522 -OEChem-09042103283D 15 15 0 1 0 0 0 0 0999 V2000 -0.5679 1.3317 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -1.7757 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.5962 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2478 -0.8861 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.4772 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -0.8136 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 1.0703 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 0.7030 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.9745 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -1.6993 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 0.8619 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.4694 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 0.5092 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 0.9509 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 2.1354 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18522 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.56 2 -0.57 3 0.34 4 0.06 5 0.28 6 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 2 acceptor 5 1 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000485A00000002 > <PUBCHEM_MMFF94_ENERGY> 8.8029 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18049165763058457836 20096714 4 18411420609141859377 21040471 1 18267017434897799137 23552423 10 18334859445894837958 29004967 10 18187655720987419177 5943 1 10856033610334054096 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 2.02 1.6 0.65 0.4 0.51 0 -0.48 0.24 0 -0.05 0.02 -0.02 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 261.491 > <PUBCHEM_SHAPE_VOLUME> 81.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003197 (Dihydro-2-methyl-3(2H)-furanone)