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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004027: 2-Chloro-1,1,1-trifluoroethane
6408 -OEChem-09292105083D 8 7 0 0 0 0 0 0 0999 V2000 2.2469 -0.1039 0.0054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -0.8664 -1.0259 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 0.7561 -0.0465 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -0.6886 1.1460 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 0.0178 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.8850 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 1.4523 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 1.5892 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6408 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.29 2 -0.34 3 -0.34 4 -0.34 5 1.02 6 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 0000190800000001 > <PUBCHEM_MMFF94_ENERGY> 3.2091 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9583526416819601052 20096714 4 18408038498590333668 21015797 1 10884441065143014053 24536 1 17823692165093962100 5943 1 8696402313146919403 > <PUBCHEM_SHAPE_MULTIPOLES> 103.53 2.16 0.95 0.87 1.17 0.07 0.02 0.1 0 -0.08 -0.01 -0.14 -0.23 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 182.479 > <PUBCHEM_SHAPE_VOLUME> 69.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004027: 2-Chloro-1,1,1-trifluoroethane