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Showing structure for CHEM065309: 3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone
5378823 -OEChem-10081905453D 37 39 0 0 0 0 0 0 0999 V2000 -0.2811 0.6519 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -2.8118 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 2.5526 -0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -2.1758 -0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -3.1346 -0.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 0.8997 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -0.8164 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 0.4514 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -0.4556 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -0.0999 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -1.9961 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -1.7310 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 -0.9599 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 1.5861 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 1.4471 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 0.1765 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 0.0896 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 0.0470 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 0.4255 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.3830 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 0.5723 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9775 3.8203 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 1.0782 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 2.5463 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 0.0737 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 -0.0213 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 -0.0972 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 0.5577 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 0.4959 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -2.5039 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 -2.8880 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 3.9444 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 4.5864 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3574 3.9923 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 1.9166 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 0.1512 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7219 1.3345 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 11 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5378823 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 4 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.16 10 0.03 11 0.47 12 0.09 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 31 0.45 4 -0.53 5 -0.57 6 -0.36 7 0.09 8 0.08 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 11 12 rings 6 10 17 18 19 20 21 rings 6 7 8 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0052130700000002 > <PUBCHEM_MMFF94_ENERGY> 88.3977 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.701 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18270096003853911842 10411042 1 17834114526182862311 10498660 4 18342456997928009633 10615611 76 17604167989707732724 10670039 82 18409166606347834572 11315181 36 17968658332372894580 11796584 16 18343024385674709790 12107183 9 18046334237629310610 12173636 292 18339918221827365463 12236239 1 17749384906162699018 12390115 104 18271816679031805609 12403259 415 18131353024573701686 12403814 3 17458619008720606853 12596602 18 17312821606192636800 12788726 201 17680164150297511859 13140716 1 18048036569381496683 13540713 4 18193855760199697751 13540713 5 18266161848076119835 13965767 371 17824822239345240709 14251764 75 17838906932449209561 14341114 328 17675919885248131448 14508225 48 17911223233973437791 14739800 52 18121206839512742928 14790565 3 18335144219586260788 15042514 8 18122347045422930563 15196674 1 18410855425821580198 16988056 13 15667862746824376109 17980427 23 17822017518484740517 20645477 56 18342179981047711121 20645477 70 16630257935186499566 21033648 29 17774992523220293624 21033650 10 18264232295220676996 21065198 48 18114173134205087362 21267235 1 18265900344465272443 21279426 13 18200319806043875742 22122407 14 15936411139173079725 2297311 6 18270970157830370842 23366157 5 17970909960051057602 23402539 116 18341327872938084020 23557571 272 18272939357739367844 23559900 14 18273220781624747126 283562 15 18411135857960099099 2916195 48 18201150044697093920 34797466 226 17915757559918195548 350125 39 18410575102634687217 469060 322 18265635293770024033 5104073 3 18190748523064204265 5265222 85 18269563909309729734 5283173 99 18342740732521618128 542803 24 17894629284079751212 6327066 14 18189892016397272069 7064713 232 18334854978738882492 7808743 9 18409448050896030401 9981440 41 18334579031654191955 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 12.44 3.01 0.92 13.01 0.34 0.1 7.84 -1.3 -5.19 -0.09 1.23 0.12 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 967.745 > <PUBCHEM_SHAPE_VOLUME> 235.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM065309: 3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4-benzopyrone
