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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003963 (N-Methylaniline)
7515 -OEChem-10191919513D 17 17 0 0 0 0 0 0 0999 V2000 1.9345 0.5129 -0.2122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.2440 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 1.2959 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -1.0740 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 1.0298 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -1.3401 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -0.2883 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9378 -0.3802 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 2.3276 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -1.9143 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 1.4880 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 1.8488 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 -2.3662 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -0.4955 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -0.6634 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 0.1093 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -1.2841 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7515 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.87 10 0.15 11 0.4 12 0.15 13 0.15 14 0.15 2 0.1 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.37 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 00001D5B00000001 > <PUBCHEM_MMFF94_ENERGY> 29.6241 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18341884246911466248 14325111 11 18411138004857801192 16714656 1 18411139138444207333 18185500 45 18263644141803134966 20645464 45 17918266559152007266 20871998 184 18129946805005151054 21040471 1 18267591216864274965 23552423 10 18187648071655907046 29004967 10 18339087093498816154 369184 2 15985100808185316778 5084963 1 18410855460165195600 > <PUBCHEM_SHAPE_MULTIPOLES> 159.66 3.34 1.4 0.63 2.19 0.05 -0.01 0.18 -0.29 -0.49 0.01 0.01 0.01 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 323.917 > <PUBCHEM_SHAPE_VOLUME> 93.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003963 (N-Methylaniline)