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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D4203: Furan
8029 -OEChem-09042101013D 9 9 0 0 0 0 0 0 0999 V2000 1.1781 0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.0909 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 1.3607 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -1.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -2.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8029 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.28 2 -0.15 3 -0.15 4 -0.01 5 -0.01 6 0.15 7 0.15 8 0.15 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 5 1 2 3 4 5 rings > <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> 00001F5D00000001 > <PUBCHEM_MMFF94_ENERGY> 0.4261 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 20096714 4 18267306438978598881 21015797 1 9223231849169713635 21040471 1 18194402186680344513 5943 1 12757448171061552361 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 1.31 1.25 0.6 0 0.03 0 -0.01 0 0 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 198.081 > <PUBCHEM_SHAPE_VOLUME> 58.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4203: Furan