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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM004053: Ethaneperoxoic acid
6585 -OEChem-09042103543D 9 8 0 0 0 0 0 0 0999 V2000 0.5920 0.8061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -1.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 0.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 0.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -0.1175 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.1995 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 1.1997 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 -0.1566 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 0.1472 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6585 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.15 2 -0.57 3 -0.4 4 0.06 5 0.66 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <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> 000019B900000001 > <PUBCHEM_MMFF94_ENERGY> 0.6473 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9292807841126800195 16714656 1 18334583429615825780 20096714 4 18410011035261534745 21015797 1 8932984960181866889 5460574 1 9223231849132959264 5943 1 9571622811668538631 > <PUBCHEM_SHAPE_MULTIPOLES> 85.29 1.96 1.05 0.55 0.19 0.3 0 -0.46 0 -0.06 0 -0.06 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 149.31 > <PUBCHEM_SHAPE_VOLUME> 56.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004053: Ethaneperoxoic acid