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Showing structure for CHEM004039: Isophorone
6544 -OEChem-09042103283D 24 24 0 0 0 0 0 0 0999 V2000 0.9618 -2.6013 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2853 0.2680 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 1.3451 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 -1.1025 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 0.2163 1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 0.6278 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 0.9448 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -1.4373 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5666 -0.3322 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 2.0712 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 2.2720 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 1.5815 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 -1.1329 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -1.8917 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -0.5381 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -0.0295 2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.1814 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 1.6048 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 0.6710 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.1150 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -0.6045 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 1.7127 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 2.7372 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 2.6529 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 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 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6544 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.14 21 0.15 3 0.14 4 0.06 7 -0.28 8 0.49 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 5 6 hydrophobe 6 2 3 4 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0000199000000001 > <PUBCHEM_MMFF94_ENERGY> 16.9749 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 15406160532565132381 13024252 1 14709984103841822476 14817 1 16372432486514736450 16945 1 18338516331020923821 18185500 45 18271799073601935559 21040471 1 18194117645223637156 21922407 69 17130985365391641059 23211744 25 17627206181561695197 23211744 41 17604410956197460525 23552423 10 18340761564093416319 241688 4 17474099904363281952 2748010 2 18336832016714676990 29004967 10 18190751829540272467 5084963 1 18202281433081224756 > <PUBCHEM_SHAPE_MULTIPOLES> 199.93 2.79 2.21 0.94 0.1 1.24 0.32 -1.53 -0.12 -0.95 -0.14 0.48 -0.13 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 399.592 > <PUBCHEM_SHAPE_VOLUME> 118.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004039: Isophorone