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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000755 (2-Methylpropane)
6360 -OEChem-10171923503D 14 13 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 1.3473 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.2109 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -1.1365 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 1.4007 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 2.1671 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 1.5147 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.2192 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 0.5872 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -1.1634 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -1.1816 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 -2.1020 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -1.0036 -0.2469 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 1 0 0 0 0 1 5 1 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 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6360 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 4 1 2 3 4 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 000018D800000001 > <PUBCHEM_MMFF94_ENERGY> -0.4775 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9655039756538135470 20096714 4 17622157971364819080 21015797 1 9655568625867858918 5943 1 13485114874618043416 > <PUBCHEM_SHAPE_MULTIPOLES> 82.32 1.4 1.4 0.66 0.57 0.04 -0.01 -0.04 0.09 -0.57 0.09 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 133.497 > <PUBCHEM_SHAPE_VOLUME> 59.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000755 (2-Methylpropane)