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Showing structure for FDB022712 (1,3-Dimethyluric acid)
70346 -OEChem-09032120103D 22 23 0 0 0 0 0 0 0999 V2000 -0.5640 -2.7062 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 1.3810 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -0.0291 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 1.3887 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -0.6804 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 1.0983 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 -1.1495 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 0.6494 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -0.6832 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -1.4805 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 0.7552 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -0.0279 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 2.8455 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -1.3614 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 2.0720 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -2.1261 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 3.1761 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 3.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 3.1757 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -1.0488 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -2.4487 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 -1.0547 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 70346 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.62 11 0.69 12 0.69 13 0.3 14 0.3 15 0.37 16 0.37 2 -0.57 3 -0.57 4 -0.47 5 -0.42 6 -0.54 7 -0.54 8 0.22 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 5 6 7 8 9 12 rings 6 4 5 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 5 > <PUBCHEM_CONFORMER_ID> 000112CA00000001 > <PUBCHEM_MMFF94_ENERGY> 42.6702 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.686 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18266741272821903399 11132069 177 18341890771067158432 11206711 2 18409162242634324447 12032990 46 18338523035465223658 12423570 1 7820312689491548671 13380535 76 18266455412841975519 14325111 11 18410573959619063168 14614273 12 18044653101082001477 16945 1 18122907796109515751 193761 8 17834394514757016263 20510252 161 18343865511125303800 20871998 184 18273216404172195439 21029758 11 18270674398014109681 21029758 27 18116162232159470165 22802520 49 17986128321954833686 2334 1 18410856589957768229 23402539 116 18271514385979333135 23402655 69 18196637524739245461 23463225 33 18335420145016370730 23552423 10 18044093686092022484 23559900 14 18343302553510141484 241688 4 18410854373707346497 2748010 2 18411136935358080157 43471831 8 18334854961722718954 528886 8 18339073805038820409 53812653 166 18342735191475469913 54173680 148 18265053711642317082 6333449 129 18412541007295777128 7364860 26 17837212945142589312 > <PUBCHEM_SHAPE_MULTIPOLES> 250.58 4.46 2.53 0.57 2.09 0.59 0 -0.57 0 -1.21 0 -0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 541.078 > <PUBCHEM_SHAPE_VOLUME> 135.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022712 (1,3-Dimethyluric acid)