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Showing structure for T3D1781: 1-Bromobutane
8002 -OEChem-10191922313D 14 13 0 0 0 0 0 0 0999 V2000 2.7992 -0.4126 0.0093 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -0.2959 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 0.4972 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 0.6331 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -0.4218 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -0.9558 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -0.9447 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 1.1203 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 1.1716 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 1.2780 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.2480 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -1.0904 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 0.1666 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -1.0346 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 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 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 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 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> 8002 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 2 3 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 2 1 -0.23 4 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00001F4200000001 > <PUBCHEM_MMFF94_ENERGY> -2.3384 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295288339406464160 14390081 3 7997967964192006366 16714656 1 18186802473914834190 20096714 4 18410293656973440392 29004967 10 16056885731876704382 5460574 1 9223231845069912160 > <PUBCHEM_SHAPE_MULTIPOLES> 108.84 4.37 0.86 0.64 0.55 0.02 0 -0.88 0.01 0.06 0 0.07 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 169.128 > <PUBCHEM_SHAPE_VOLUME> 79.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1781: 1-Bromobutane