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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004293: Cyanuric fluoride
12664 -OEChem-10091907353D 9 9 0 0 0 0 0 0 0999 V2000 -2.2068 -1.4475 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 2.6348 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.1873 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 0.6234 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -1.3832 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.7598 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 1.2936 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 -0.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12664 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.19 2 -0.19 3 -0.19 4 -0.62 5 -0.62 6 -0.62 7 0.81 8 0.81 9 0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 4 5 7 cation 3 4 6 8 cation 3 5 6 9 cation 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 0000317800000001 > <PUBCHEM_MMFF94_ENERGY> 11.5489 > <PUBCHEM_FEATURE_SELFOVERLAP> 23.07 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18339082691146918039 21040471 1 16681473525462030661 23552423 10 18188497861185236782 241688 4 18410575067483210145 29004967 10 18264208199926827035 > <PUBCHEM_SHAPE_MULTIPOLES> 148.45 2.13 2.13 0.54 1.01 0.75 0 -0.75 0 -1.01 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 310.716 > <PUBCHEM_SHAPE_VOLUME> 83.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004293: Cyanuric fluoride