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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM003988: Hexachloroethane
6214 -OEChem-10171908453D 8 7 0 0 0 0 0 0 0999 V2000 1.4480 -0.6491 -1.5453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 1.6627 0.2106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4482 -1.0137 1.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 -1.6628 -0.2105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 1.0138 -1.3347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 0.6491 1.5452 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6214 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 0.87 8 0.87 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0000184600000001 > <PUBCHEM_MMFF94_ENERGY> 9.9678 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 12438169076689642700 137420 1 15522283627961485085 16945 1 17475792529478647815 23552333 60 18265605670789888587 24536 1 17989486320480681985 29004967 10 17270616994009927267 5084963 1 18049155863396451208 5943 1 9711229525555794694 68250623 7 17484566451885033120 > <PUBCHEM_SHAPE_MULTIPOLES> 175.85 2.39 1.72 1.72 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 276.163 > <PUBCHEM_SHAPE_VOLUME> 124.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003988: Hexachloroethane