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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB005121 (Isoprene)
6557 -OEChem-09292115343D 13 12 0 0 0 0 0 0 0999 V2000 -0.5185 0.0447 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 0.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5949 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -1.8912 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.7472 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -1.8911 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.7038 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 0.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 1.9305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 0.4777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 -1.1428 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6557 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.14 10 0.15 11 0.15 12 0.15 13 0.15 2 0.14 3 -0.15 4 -0.3 5 -0.3 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 0000199D00000001 > <PUBCHEM_MMFF94_ENERGY> 5.7553 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9293642370452269187 16714656 1 18334583408114596020 20096714 4 18409167679762441728 21015797 1 9653095798521072373 21040471 1 18338517439117308868 24536 1 18267573775123411708 29004967 10 14908174274440793493 5460574 1 9223226347395949600 5943 1 13409655417579321667 > <PUBCHEM_SHAPE_MULTIPOLES> 102.9 2.19 1.26 0.62 0.75 0.44 0 -0.34 0 -0.45 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 182.414 > <PUBCHEM_SHAPE_VOLUME> 68.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005121 (Isoprene)