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Showing structure for FDB008745 (Benzyl alcohol)
244 -OEChem-09032120343D 16 16 0 0 0 0 0 0 0999 V2000 2.7427 0.0002 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 -0.0002 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.0001 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 1.2079 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 -1.2082 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 1.2081 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -1.2079 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 0.0002 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.8799 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.8828 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.1555 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -2.1559 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.1486 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -2.1484 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.0003 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.7034 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 244 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.4 2 -0.14 3 0.42 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 6 2 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> 000000F400000001 > <PUBCHEM_MMFF94_ENERGY> 18.7456 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 15310529 11 16732976518407068417 16714656 1 18410576184216904725 18185500 45 18261101989336378835 20645464 45 17916850405191731970 21040471 1 18267012856562888449 23552423 10 18188207581251275778 29004967 10 16343701045279990650 369184 2 18412252939581138634 5084963 1 18272369775913199944 > <PUBCHEM_SHAPE_MULTIPOLES> 158.77 3.06 1.36 0.71 1.48 0 0.01 0 0.45 -0.56 -0.03 0.19 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 324.495 > <PUBCHEM_SHAPE_VOLUME> 92.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008745 (Benzyl alcohol)