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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB008302 (Acrylic acid)
6581 -OEChem-09042103563D 9 8 0 0 0 0 0 0 0999 V2000 -1.5601 -0.8029 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.2846 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -0.5993 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 0.0687 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9558 0.0489 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -1.6853 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -0.5054 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 1.1318 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.3460 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6581 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 2 -0.57 3 -0.14 4 0.71 5 -0.3 6 0.15 7 0.15 8 0.15 9 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 5 hydrophobe 3 1 2 4 anion > <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> 000019B500000001 > <PUBCHEM_MMFF94_ENERGY> 7.3501 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.354 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222963564069347427 16714656 1 18271251620064578622 20096714 4 18121502341097559736 21015797 1 9727338139253563635 21040471 1 17978510832319769088 29004967 10 18264213671746817163 5460574 1 9223238442308594306 5943 1 14750553389983147225 > <PUBCHEM_SHAPE_MULTIPOLES> 91.16 2.08 1.03 0.58 0.62 0.2 0 -0.2 0 -0.3 0 0.05 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 164.979 > <PUBCHEM_SHAPE_VOLUME> 58.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008302 (Acrylic acid)