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Showing structure for T3D0044: 1,2-Dibromo-3-chloropropane
7280 -OEChem-10201908113D 11 10 0 1 0 0 0 0 0999 V2000 1.7924 -1.5010 0.1523 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 0.1027 -0.0494 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 1.8277 0.5911 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -0.5810 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9351 -0.7173 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.8689 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -1.1091 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -1.7677 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.2464 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.4002 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 0.9000 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7280 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 13 3 11 16 17 18 5 8 12 15 14 4 10 6 9 1 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.23 2 -0.23 3 -0.29 4 0.23 5 0.23 6 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 1 2 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 00001C7000000002 > <PUBCHEM_MMFF94_ENERGY> 6.5353 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 20096714 4 18127139790547614021 21040471 1 17904772424236686484 23552449 1 17836640821423568026 23552449 11 18411976953567578227 24536 1 17459475644142592655 29004967 10 18338797793102572875 5084963 1 17622188057457642845 5943 1 12158755710272091862 > <PUBCHEM_SHAPE_MULTIPOLES> 137.23 2.96 1.88 0.91 1.86 0.81 0.03 -0.89 -0.17 -1.17 -0.31 -0.05 0.12 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 207.889 > <PUBCHEM_SHAPE_VOLUME> 102.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0044: 1,2-Dibromo-3-chloropropane