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Showing structure for T3D1772: 2-Bromobutane
6554 -OEChem-10171907033D 14 13 0 1 0 0 0 0 0999 V2000 -2.1053 0.7409 0.0442 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 -0.0945 -0.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7589 0.7108 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 -1.5224 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 0.1652 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3102 -0.0891 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 0.7512 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 1.7487 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -2.0660 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -2.0818 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 -1.5494 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.8461 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 0.0673 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -0.8110 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6554 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 2 1 -0.23 2 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 5 hydrophobe 3 1 2 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000199A00000001 > <PUBCHEM_MMFF94_ENERGY> 1.4136 > <PUBCHEM_FEATURE_SELFOVERLAP> 16.168 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9725431594818253574 16714656 1 18333734619376423988 20096714 4 18412822477961826169 21040471 1 18410291406373478636 24536 1 18122608716067276500 29004967 10 9511451247511825413 5460574 1 8790885185404397861 5943 1 15256652699606148383 > <PUBCHEM_SHAPE_MULTIPOLES> 108.84 2.75 1.31 0.69 0.05 0.57 0 -0.92 0.01 -0.22 -0.1 -0.05 -0.01 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 171.447 > <PUBCHEM_SHAPE_VOLUME> 79.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1772: 2-Bromobutane