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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM004160: Trichloroethylsilane
8260 -OEChem-10091907293D 11 10 0 0 0 0 0 0 0999 V2000 1.9866 0.0002 1.3214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 -1.6378 -1.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 1.6377 -1.1582 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 0.0000 0.0209 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 0.0001 0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -0.0001 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -0.8777 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 0.8779 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 0.0000 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 0.8861 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 -0.8864 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8260 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.37 2 -0.37 3 -0.37 4 1.19 5 -0.08 > <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> 0000204400000001 > <PUBCHEM_MMFF94_ENERGY> -0.347 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 14326866947896843694 21040471 1 17845657082737621642 23552449 11 17822295716485682777 24536 1 18266485185686984569 5943 1 15143791713691588702 > <PUBCHEM_SHAPE_MULTIPOLES> 147.3 2.51 1.54 1.51 1.31 0 -0.03 0 0.95 -0.45 -0.95 -0.57 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 226.843 > <PUBCHEM_SHAPE_VOLUME> 106.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004160: Trichloroethylsilane