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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB003266 (Ethyl nitrite)
8026 -OEChem-09042103323D 10 9 0 0 0 0 0 0 0999 V2000 -0.0125 0.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 0.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 0.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -1.1569 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -1.1570 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 -0.3123 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.9717 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.9718 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 2 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 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8026 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 7 6 2 9 3 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.09 2 -0.3 3 0.12 4 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <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> 00001F5A00000001 > <PUBCHEM_MMFF94_ENERGY> 0.4463 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856581357381574 20096714 4 9439392536840416106 5460574 1 18410856555571649606 > <PUBCHEM_SHAPE_MULTIPOLES> 86.18 3.3 0.72 0.56 0.42 0.04 0 -0.48 0 -0.09 0 -0.08 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 141.446 > <PUBCHEM_SHAPE_VOLUME> 60.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003266 (Ethyl nitrite)