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Showing structure for FDB008161 (5-Methyl-3-hexen-2-one)
27796011 -OEChem-09042103493D 20 19 0 0 0 0 0 0 0999 V2000 -1.4472 1.2852 -0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 -0.0051 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0986 -1.2367 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.1577 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -0.3294 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -0.2475 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 0.1794 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -0.8035 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 0.2902 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.5828 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -2.0641 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6329 -1.0142 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.9166 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 1.4060 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 2.0550 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.6693 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.5472 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 -0.3980 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -1.7603 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4479 -0.9787 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27796011 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 9 10 6 8 3 7 2 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 16 0.15 17 0.15 2 0.14 5 -0.29 6 -0.14 7 0.49 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 3 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 01A8222B00000001 > <PUBCHEM_MMFF94_ENERGY> 12.4776 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18340767147287085493 14390081 3 17748820821842156357 15310529 11 18060700597779782709 20651381 17 17896306081892666936 21040471 1 16588026796694913258 23235685 24 16443359628017378205 23235687 12 18271811193915118902 23552423 10 18201442432631770023 24536 1 17988917821440109417 29004967 10 16559025008517108379 369184 2 10737287969679254423 5084963 1 18272652333327294042 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 3.6 1.24 1.04 0.39 0.04 0.26 0.33 -0.96 -0.44 -0.3 0.1 0.04 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 291.742 > <PUBCHEM_SHAPE_VOLUME> 101.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008161 (5-Methyl-3-hexen-2-one)