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Showing structure for CHEM019585: (2E,4E)-Hexa-2,4-dien-1-ol
641256 -OEChem-10091915393D 17 16 0 0 0 0 0 0 0999 V2000 3.3845 -0.6358 0.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 0.0368 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 0.3292 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 0.5009 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.1197 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 0.1728 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7007 -0.2842 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.5641 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 0.9323 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 1.1125 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 1.0913 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -0.7221 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 0.7746 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -0.8833 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 -0.8915 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 0.5813 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -1.1273 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 641256 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 7 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 12 0.15 13 0.15 17 0.4 2 -0.29 3 -0.15 4 0.42 5 -0.15 6 -0.29 7 0.14 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009C8E800000001 > <PUBCHEM_MMFF94_ENERGY> 2.2856 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 11600007647984386987 14325111 11 18408887351657842247 14390081 3 13398633835491608963 21293036 1 12829494744218699406 5460574 1 14706926259009963501 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 6.1 0.72 0.68 0.64 0.01 0.02 -0.75 -0.48 -0.13 -0.02 -0.01 0 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 247.877 > <PUBCHEM_SHAPE_VOLUME> 89.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019585: (2E,4E)-Hexa-2,4-dien-1-ol