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Showing structure for T3D1796: 1,2-Dibromopropane
6553 -OEChem-10171907053D 11 10 0 1 0 0 0 0 0999 V2000 -0.6210 1.7449 0.1386 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 0.0225 -0.1351 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -0.1510 -0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6445 -0.8148 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -0.8015 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.1578 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 -0.7330 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.8695 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -0.7467 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -0.3142 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.8579 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6553 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.23 2 -0.23 3 0.23 4 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 hydrophobe 1 2 hydrophobe 3 1 3 5 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> 0000199900000001 > <PUBCHEM_MMFF94_ENERGY> 4.3784 > <PUBCHEM_FEATURE_SELFOVERLAP> 16.166 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9223242852891854215 16714656 1 18343867727175317470 20096714 4 17905608800577486160 21040471 1 17907575826811103128 23552449 1 18341327812523971272 24536 1 18193821657589239566 29004967 10 18339365282846813290 5460574 1 10159708992565256638 5943 1 12174180389467657401 > <PUBCHEM_SHAPE_MULTIPOLES> 114.78 2.75 1.6 0.72 1.44 0.8 0 -0.36 -0.11 -0.7 0.11 0.04 0.02 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 172.13 > <PUBCHEM_SHAPE_VOLUME> 86.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1796: 1,2-Dibromopropane