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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D1779: Bromobenzene
7961 -OEChem-10171908093D 12 12 0 0 0 0 0 0 0999 V2000 2.8155 0.0000 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 0.0001 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1666 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 -2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 2.1484 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -2.1485 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -0.0002 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7961 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.11 10 0.15 11 0.15 12 0.15 2 0.11 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001F1900000001 > <PUBCHEM_MMFF94_ENERGY> 14.1625 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18410577288171192878 21040471 1 18266740173294574788 23552423 10 18116152345387289412 29004967 10 18337117846777786698 369184 2 18412258437350267466 > <PUBCHEM_SHAPE_MULTIPOLES> 150 3.01 1.44 0.64 2.1 0 0 0 0 -0.41 0 0.05 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 293.5 > <PUBCHEM_SHAPE_VOLUME> 92 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1779: Bromobenzene