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Showing structure for CHEM030793: 5-Hydroxy-7-methoxy-6-methylflavone
369599 -OEChem-09042108163D 35 37 0 0 0 0 0 0 0999 V2000 0.6437 0.6994 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 2.2537 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 -2.4139 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -3.1657 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 -0.9037 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 0.3957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -0.0933 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 -1.1544 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 1.2084 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 1.4545 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.3319 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -2.0016 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.6225 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 0.1047 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -0.3463 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 -0.7524 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 1.3768 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 -0.3400 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 1.7891 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.9306 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 2.9130 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 2.4689 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -2.4251 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 -0.3596 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 0.4138 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -1.3030 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -1.7412 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 2.0632 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -3.0593 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -1.0061 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 2.7778 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 1.2519 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 2.2127 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 3.6947 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 3.3800 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 369599 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.16 10 -0.15 11 0.05 12 0.47 13 -0.14 14 0.03 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.09 6 0.08 7 -0.14 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 11 12 13 rings 6 14 16 17 18 19 20 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0005A3BF00000001 > <PUBCHEM_MMFF94_ENERGY> 77.5413 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.55 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17547290459272327582 10498660 4 18340773649905027396 10616163 171 18339927138137858270 12107183 9 17974278825302724818 12173636 292 18411978095902064372 12236239 1 18040432213465915890 12390115 104 18200892689829423649 12403259 118 18260823787357343608 12403814 3 17967246511776210029 12596602 18 17313384577552238408 12916748 109 18411145752788957578 13103583 49 7997108254032898973 13140716 1 17978517760239408259 13167823 11 18334574668288717362 13785724 45 17688867541399984002 138480 1 17546730348302474551 14767858 380 18270943688812245589 14790565 3 18410015433498281208 15042514 8 18194406817072438235 15196674 1 18411138004826035786 16752209 62 18270386282706840114 17834072 32 18410576145620669564 17980427 23 17894921715370692517 20510252 161 18272940443912328914 20645477 70 16558486205602847486 20715895 44 18192707839215086165 21033648 29 18343007904940930432 21065198 48 18261388966888901778 21236236 1 18412543215336274197 21267235 1 18409739477512107618 21279426 13 18270687437856639150 22182313 1 18199488609180667663 23227448 37 18410855451712638757 23366157 5 18045225942229450338 23402539 116 18271238425745840334 23559900 14 18129948854411368022 245318 6 16593386048967913404 335352 9 18338516314590355678 34797466 226 17702956945264183708 350125 39 18411703222833848137 3545911 37 18341617027474568628 4214541 1 18410293614361436048 474229 33 18412265055884691291 5104073 3 18408604729898568728 559249 180 18409444753125752354 59755656 215 18269559330431376566 6327066 14 18262231106649318333 633830 44 18200877244942066860 77779 3 18409731781347178208 9709674 26 18341621451265114150 9981440 41 18408042892574259651 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 11.27 2.77 0.7 7.61 0.23 0.01 -5.46 -0.39 -2.56 0.48 0.03 -0.1 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.87 > <PUBCHEM_SHAPE_VOLUME> 218.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030793: 5-Hydroxy-7-methoxy-6-methylflavone
