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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000954 (Naphthalene)
931 -OEChem-09042102233D 18 19 0 0 0 0 0 0 0999 V2000 0.0000 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7076 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.3944 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.6959 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 -0.6958 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -2.4822 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.4821 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -2.4822 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 2.4821 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -1.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 1.2391 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 -1.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 931 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 1 2 3 4 7 8 rings 6 1 2 5 6 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 000003A300000001 > <PUBCHEM_MMFF94_ENERGY> 28.5311 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.175 > <PUBCHEM_SHAPE_FINGERPRINT> 12524768 44 18340491058225958599 12897270 3 18410574010921268037 14325111 11 18410856563940291457 16945 1 18410855464423129094 17844478 74 18041292023232717737 18185500 45 18410572898530038990 193761 8 15744725198010753354 19973954 147 18410858758663129568 21040471 1 18410856551187082980 23402655 69 18268695144457267421 23552423 10 18261113001695881230 241688 4 18335701589901995256 2748010 2 18338517542164758716 29004967 10 18335143115262090410 369184 2 18410853261226238595 5084963 1 18343865515182692585 528886 8 18411132545664133339 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 3.58 1.69 0.62 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 452.568 > <PUBCHEM_SHAPE_VOLUME> 103 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000954 (Naphthalene)