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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for #
798 -OEChem-09232116023D 16 17 0 0 0 0 0 0 0999 V2000 1.5610 1.1123 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.1056 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 1.4123 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -1.4182 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 0.6938 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.6998 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 2.0807 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -2.1155 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 2.4972 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -2.5043 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 1.2317 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -1.2365 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 798 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.03 10 0.27 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.3 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 5 1 2 3 4 7 rings 6 2 3 5 6 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> 0000031E00000001 > <PUBCHEM_MMFF94_ENERGY> 14.2706 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.389 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18410574015237340884 16945 1 18410573985167307878 18185500 45 18266457796448572079 21040471 1 18338516331047356036 23402655 69 18195790887948552341 23552423 10 18260833700078273294 2748010 2 18410573998073282959 29004967 10 18334299811286793707 369184 2 18410569578525594035 5084963 1 18272368637773214299 > <PUBCHEM_SHAPE_MULTIPOLES> 180.23 3.06 1.53 0.61 0.3 0.01 0 0 0 -0.22 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 398.193 > <PUBCHEM_SHAPE_VOLUME> 98.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xb27df37c>