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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000939 (1H-Indole-3-methanol)
3712 -OEChem-09032121073D 20 21 0 0 0 0 0 0 0999 V2000 3.0613 -1.1194 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 1.9757 -0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -0.2419 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 0.1756 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 0.9065 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 1.5440 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6538 -1.4905 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -0.6936 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 0.8685 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.5438 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 -0.3812 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 2.2503 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 2.9396 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -2.4066 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -0.1560 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 -1.5802 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 1.7729 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 -2.5040 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -0.4456 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -1.6790 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 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 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3712 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 -0.15 11 -0.15 12 0.15 13 0.27 14 0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.4 4 -0.18 5 -0.15 6 -0.3 7 -0.15 8 0.46 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 5 2 3 4 5 6 rings 6 3 5 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00000E8000000001 > <PUBCHEM_MMFF94_ENERGY> 16.5189 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.537 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18261663775643807181 12032990 46 18409735066754826395 12423570 1 11569611124816407553 12524768 44 18265610068709629995 14128692 85 18408890654508895932 14911166 2 18336820897276456365 161256 15 18264770037415094717 16945 1 18336256834710266265 17990270 104 18267019638284593746 19973954 147 18265331883851954401 20201158 50 18342173345513506710 20645477 70 18122334946758403927 21040471 1 18264201594472879897 21501502 16 18338516472807676565 23552423 10 18115587187367049198 23559900 14 18268988679928971958 241688 4 18408037411979432393 2748010 2 18336538425746117349 369184 2 15554439691360548683 5084963 1 18272083920359939331 7364860 26 18198624539170233336 > <PUBCHEM_SHAPE_MULTIPOLES> 215.52 3.89 1.85 0.68 0.64 0.28 -0.02 -1.3 -0.38 0.06 -0.03 0.17 -0.08 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 470.586 > <PUBCHEM_SHAPE_VOLUME> 118.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000939 (1H-Indole-3-methanol)