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Showing structure for T3D1808: p-Xylyl bromide
7721 -OEChem-10171908103D 18 18 0 0 0 0 0 0 0999 V2000 3.3850 -0.0001 -1.0404 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.0000 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 -0.0001 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 1.2080 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -1.2079 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 1.2080 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -1.2080 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.0000 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 0.0000 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 2.1560 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -2.1560 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 2.1557 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 -2.1557 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -0.8871 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 0.8872 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -0.8806 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 0.8802 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 0.0004 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7721 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.23 10 0.15 11 0.15 12 0.15 13 0.15 2 -0.14 3 -0.14 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.37 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00001E2900000001 > <PUBCHEM_MMFF94_ENERGY> 19.2471 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18337663131720909653 11769659 78 15339108061459238653 12032990 46 18341617057175615651 12897270 3 18410577288324180260 14993402 34 18113338621658463492 15310529 11 16660635245989791457 15775835 57 17240491337945535996 16714656 1 18410573985198923946 16945 1 18410851062202970123 20201158 50 17917720084730219318 20645464 45 17988063587237164362 20645476 183 17821734965661486174 21040471 1 18338226064225039945 21293036 1 18408044030455210284 23235685 24 18408317783144000053 23402655 69 18123445226269864789 23552423 10 18044372957639707944 2748010 2 18049996989611955571 29004967 10 16343981420813619386 5084963 1 18201999919391818816 > <PUBCHEM_SHAPE_MULTIPOLES> 191.16 4.71 1.26 0.87 1.34 0 -0.1 0 -1.55 -0.28 0.08 0.52 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 375.417 > <PUBCHEM_SHAPE_VOLUME> 116.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1808: p-Xylyl bromide