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Showing structure for CHEM027985: 3',4',7-Trihydroxyflavone
5322065 -OEChem-10191919343D 30 32 0 0 0 0 0 0 0999 V2000 -0.4970 -0.5602 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 3.1120 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 -2.6780 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 -2.3011 -0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 -0.3453 0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.7891 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2754 0.5826 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 -0.4356 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.3360 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 2.0047 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.8173 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.8564 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -1.6033 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 -0.8789 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 1.3165 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -1.5404 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -0.3132 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -1.1118 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 1.0837 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 -0.1304 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 2.7073 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 1.8024 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -2.5603 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -1.6543 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 2.2661 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 -0.2548 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 1.8546 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 -2.4504 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 -2.2894 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 0.4418 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5322065 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 0.47 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.05 8 0.08 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 1 6 7 8 10 11 rings 6 6 8 12 13 16 17 rings 6 9 14 15 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 68 > <PUBCHEM_CONFORMER_ID> 0051355100000001 > <PUBCHEM_MMFF94_ENERGY> 58.4126 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.629 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18267001896592209978 105312 117 17460581525544882517 10616163 171 18410856533954791159 11552529 35 17560234868311391711 12032990 46 18409450327702846737 12107183 9 17541087676566996448 12236239 1 17167861942000332328 12403259 226 18411976962184185448 13288520 33 18409167727302253743 13544653 18 18410016575974880057 14386348 63 18412262839401751342 14790565 3 17618505381301513865 14866123 147 16616745753156288482 15196674 1 18410292548929828889 15352361 1 18410574010926536167 15961568 22 17895475946857644300 17349148 13 17167859759961618056 17492 89 18410292476237813794 17804303 29 18412546517812937281 17834074 16 18413107238730787166 1813 80 17603586352356601709 19141452 34 18272373105198890375 193927 3 17968388956324585107 200 152 17632290164203829233 20261772 1 17988640852047967142 20281475 54 18338805605975118881 20374829 77 18335135405911994483 20510252 161 18341891840556609609 20645477 70 17703228395903036558 21065198 57 18341331093842055648 21065199 12 18343298163278267472 21065201 7 18335134237928725472 21267235 1 18335708281898892195 221490 88 18341896264752193126 2297311 6 18411708689957716980 23402539 116 18334007306871009607 23557571 272 18341897359399576796 23559900 14 18411694361999714280 26918003 58 18272930518248175968 2871803 45 18335415759786300178 3004659 81 17968092070487907212 335352 9 18408602583369682781 350125 39 18412826919575546040 4214541 1 18411418367316857824 5104073 3 18271521992882996272 59755656 215 18334009467804458119 67856867 119 18115030826537642892 77779 3 18412545405389832512 9709674 26 18269838631574483990 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 10.94 2.5 0.69 4.95 0.28 0 -5.02 0.63 -1.81 -0.23 0.2 -0.01 1.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.366 > <PUBCHEM_SHAPE_VOLUME> 201.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027985: 3',4',7-Trihydroxyflavone
