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Showing structure for T3D1802: 1-Bromopropane
7840 -OEChem-10191920353D 11 10 0 0 0 0 0 0 0999 V2000 2.2106 0.1830 -0.0105 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.4983 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.6017 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -0.0797 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 1.1272 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 1.1537 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -1.2326 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -1.2259 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 0.7256 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 -0.6825 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -0.7128 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 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 M END > <PUBCHEM_COMPOUND_CID> 7840 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 2 1 -0.23 3 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 1 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 00001EA000000001 > <PUBCHEM_MMFF94_ENERGY> -2.1337 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9007057967644567817 16714656 1 18273215317550620670 20096714 4 18410856581483995128 21015797 1 9222354434696014411 5460574 1 9295291638067811616 > <PUBCHEM_SHAPE_MULTIPOLES> 88.26 3.18 0.8 0.65 0.36 0.01 0 -0.18 0.02 0.06 0 0.07 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 131.25 > <PUBCHEM_SHAPE_VOLUME> 66.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1802: 1-Bromopropane