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Showing structure for CHEM027824: 4',5,6,7,8-Pentahydroxy-3'-methoxyflavone
12146897 -OEChem-09042105333D 36 38 0 0 0 0 0 0 0999 V2000 -0.1184 -0.3905 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 1.8912 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -2.7547 -0.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6394 -0.5204 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 -2.8448 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 3.1532 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -1.7444 0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 0.3116 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 0.8036 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -0.3724 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 0.8155 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.6806 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.0840 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 0.7620 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -1.6001 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 2.0112 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -0.4674 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -1.6460 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -0.4798 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 1.7126 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 -0.6077 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 1.5848 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 0.4247 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -2.8070 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 2.9501 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -1.2931 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 2.6222 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 2.3944 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 2.6774 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -3.4992 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 0.3866 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1417 -2.6825 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 1.1203 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -2.4869 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -3.1519 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 -3.6375 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12146897 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 6 3 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.05 12 0.03 13 0.47 14 0.08 15 0.08 16 -0.14 17 0.08 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 13 16 rings 6 12 19 20 21 22 23 rings 6 9 10 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 252 > <PUBCHEM_CONFORMER_ID> 00B958D100000002 > <PUBCHEM_MMFF94_ENERGY> 82.2933 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.867 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 16911412056276397856 10411042 1 18124032601507125383 10595046 47 18336548313003646788 10616163 171 18411984693373160182 11045515 52 18040994076935881117 11756154 67 17762059840143807534 12107183 9 17905044751392025520 12236239 1 18040998448858575301 12553582 1 18196924685361060014 12633257 1 17917725603467932217 12788726 201 18272940396741821144 13140716 1 18342178916613623529 13167823 11 18335420166654659626 13288520 33 18341052994809730117 13533116 47 18411698781605341050 13551218 46 18412264999886696575 13583140 156 17774984783863266736 13862211 1 18341327868933429247 14341114 176 18410296874336338374 14420673 8 18051415067966331038 14790565 3 18196660584134340449 15042514 8 18410577271534642777 15196674 1 18410011013744298890 15250474 111 18336256882335279914 17492 89 18410012122353042954 17804303 29 18271806856198928353 17857418 61 18409725175444851370 1813 80 17240486883969478630 18681886 176 18340205297868951008 200 152 18408039628082375488 20281475 54 18410007758317512968 21267235 1 18337399330555408851 22950370 63 18338238275170594211 2297311 6 18272663354408684556 23402539 116 18272085028720081669 23557571 272 18059863844067877900 23559900 14 18341606044927279544 239999 70 18202008763721238852 3004659 81 18333449825059932342 335352 9 18338797810799400605 338550 245 18335425621479617942 350125 39 18410012091771008409 3545911 37 18409167723287108172 4073 2 18041285473449952106 4214541 1 18410292506022535828 5104073 3 18412826880345516464 5309563 4 17183352153507369962 559249 180 18335133133752878186 633830 44 16877948230357495840 67856867 119 18334856173536485900 7164475 11 18407758136342663700 77779 3 18408886252251787476 7970288 3 18124591148697536543 9709674 26 18335146401323879290 > <PUBCHEM_SHAPE_MULTIPOLES> 446.95 12.25 3.06 0.67 6.16 0.75 0 3.95 0.04 -0.82 0.06 0.27 -0.01 -0.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 998.01 > <PUBCHEM_SHAPE_VOLUME> 236.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027824: 4',5,6,7,8-Pentahydroxy-3'-methoxyflavone
