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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004228: 1-Chloro-1,1,2,2-tetrafluoroethane
9632 -OEChem-10091907323D 8 7 0 0 0 0 0 0 0999 V2000 -1.7140 -1.1301 -0.4197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 0.2819 1.3709 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 1.3245 -0.4935 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6574 0.8443 -0.1403 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 -1.2844 0.1362 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 0.1385 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -0.1747 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -0.3070 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9632 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.29 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 0.97 7 0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <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> 000025A000000001 > <PUBCHEM_MMFF94_ENERGY> -0.5698 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 15111185047724419353 139733 1 10737547428574718527 20096714 4 18044938956782740628 21040471 1 17978789012945677173 24536 1 17346042143139844166 29004967 10 18116719714693454651 5943 1 11987930103486997073 > <PUBCHEM_SHAPE_MULTIPOLES> 116.83 1.95 1.26 0.87 0.14 0.05 0.22 0.43 -0.26 0.05 -0.08 0.11 -0.12 -0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 213.273 > <PUBCHEM_SHAPE_VOLUME> 75.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004228: 1-Chloro-1,1,2,2-tetrafluoroethane