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Showing structure for FDB022107 (5-Hydroxymethyl-4-methyluracil)
8983 -OEChem-09232115533D 19 19 0 0 0 0 0 0 0999 V2000 -2.9730 -0.0530 0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -2.3321 -0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -0.0344 0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 1.1370 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2529 -1.1945 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 0.0507 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 1.1815 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -1.2672 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -0.0364 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 2.5765 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -0.0281 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -0.9368 -0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 0.8056 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 2.0213 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 2.6026 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 3.0967 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 3.1453 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -2.0739 0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 0.7835 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 8 2 0 0 0 0 3 11 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8983 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 11 0.69 14 0.37 18 0.37 19 0.4 2 -0.57 3 -0.57 4 -0.54 5 -0.49 6 -0.12 7 -0.03 8 0.62 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000231700000001 > <PUBCHEM_MMFF94_ENERGY> 19.5966 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.566 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18410579487426570065 12423570 1 17677325138212034140 13380535 76 17760071930987230997 161256 15 17983311334514871591 16945 1 18410849962796837372 18185500 45 18265610068730683582 193761 8 17690277114635820495 21040471 1 18411417353540766374 23402655 69 18123731099171773741 23552423 10 17974010548523169806 2748010 2 18050844425419644252 29004967 10 18334017181143286881 5084963 1 18059287660982139826 528886 8 18411973646579676539 53812653 8 18336000704536373876 > <PUBCHEM_SHAPE_MULTIPOLES> 198.8 3.38 2.18 0.66 0.69 0.45 0.02 -0.19 0.57 -0.49 -0.17 -0.22 0.01 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 407.869 > <PUBCHEM_SHAPE_VOLUME> 113.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022107 (5-Hydroxymethyl-4-methyluracil)