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Showing structure for FDB022724 (3-Methylxanthine)
70639 -OEChem-09032120103D 18 19 0 0 0 0 0 0 0999 V2000 0.7396 2.8029 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.1449 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -0.9550 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 0.2274 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 1.4388 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -1.7780 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -0.7856 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 0.4588 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 1.6811 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 0.1905 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -2.2922 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -1.1337 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 0.9234 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7349 2.2620 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -2.8254 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -2.8238 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -1.5855 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70639 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 10 0.69 11 0.3 12 0.04 13 0.27 14 0.37 18 0.15 2 -0.57 3 -0.42 4 0.03 5 -0.49 6 -0.57 7 0.29 8 -0.24 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 4 6 12 cation 5 4 6 7 8 12 rings 6 3 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 8 > <PUBCHEM_CONFORMER_ID> 000113EF00000001 > <PUBCHEM_MMFF94_ENERGY> 18.6872 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.636 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 17748826310794491228 12524768 44 18271527507083290694 16945 1 18410575106169615877 18185500 45 18410294713572227542 193761 8 18122344846066488615 21040471 1 16969422912168581892 21501502 16 18122063367037488235 2334 1 17834114521470267141 23402539 116 18198887137507085527 23552423 10 18120091933898452335 241688 4 18194965132259632161 2748010 2 18194401082884221133 5084963 1 17770211665831023994 66348 1 18411700971690333426 > <PUBCHEM_SHAPE_MULTIPOLES> 215.29 3.18 2.53 0.57 0.58 0.64 0 -0.84 0 -0.12 0 -0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 469.445 > <PUBCHEM_SHAPE_VOLUME> 117.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022724 (3-Methylxanthine)