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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB009805 (Methyl methacrylate)
6658 -OEChem-09042104343D 15 14 0 0 0 0 0 0 0999 V2000 -1.1444 -0.6878 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 1.5540 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 -1.5793 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 0.3757 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 0.8155 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 -0.3681 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -2.0559 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -2.0563 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -1.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 0.5249 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 1.8806 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -1.3051 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 0.1974 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.1975 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6658 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.43 11 0.15 12 0.15 2 -0.57 3 -0.12 4 0.14 5 0.71 6 -0.3 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 00001A0200000001 > <PUBCHEM_MMFF94_ENERGY> 11.438 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18268153235004887492 18185500 45 18341609386147701839 21040471 1 18122343746728810726 23552333 60 18341897363599267482 23552423 10 18261397680665577094 24536 1 18266442222986756052 29004967 10 18334299811450285043 5460574 1 9295021162592029795 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 2.96 1.44 0.59 1.18 0.1 0 0.26 0 -0.44 0 -0.03 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 245.586 > <PUBCHEM_SHAPE_VOLUME> 84.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB009805 (Methyl methacrylate)