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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D0209: 2,4-Dichlorophenol
8449 -OEChem-09032120523D 13 13 0 0 0 0 0 0 0999 V2000 1.9826 -1.9714 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -0.5520 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 0.9973 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.6156 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -0.7317 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 1.6017 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -1.0931 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 1.2405 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -0.1070 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 2.6555 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -2.1437 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 1.9687 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8449 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 donor 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> 3 > <PUBCHEM_CONFORMER_ID> 0000210100000001 > <PUBCHEM_MMFF94_ENERGY> 17.6727 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8822823966793007745 14128692 85 18267592303596586926 161256 15 18411422773947743038 16945 1 18338799030190050789 18185500 45 18341327911176084015 193761 8 18194683670183783684 20645477 70 18411412904788714927 20871998 22 18198912400462788751 21040471 1 17618223248613928001 23235685 24 18264765630810349485 23402655 69 18340188727927373669 23552423 10 18261398780261542438 241688 4 18192432965565530304 2748010 2 18337948974483934437 29004967 10 18334299811555851521 5084963 1 18200589181570088747 > <PUBCHEM_SHAPE_MULTIPOLES> 183.09 3.53 1.9 0.62 1.44 0.03 0 1.08 0 -0.84 0 0.03 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 363.973 > <PUBCHEM_SHAPE_VOLUME> 110.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0209: 2,4-Dichlorophenol