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Showing structure for CHEM022934: 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone
44259873 -OEChem-09042101573D 40 43 0 0 0 0 0 0 0999 V2000 -0.0669 -0.7047 -0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 -0.5167 0.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -2.6373 -0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 2.7631 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 1.9239 0.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 2.9663 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -1.9030 1.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -0.6571 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 0.6634 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 -0.5715 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -0.4083 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 0.7572 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -1.6196 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 0.4270 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -1.7359 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 1.8629 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2562 1.6642 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 0.1409 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -1.9312 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -0.7549 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 0.7658 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -1.0260 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 0.4948 -1.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 -0.4011 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 2.9363 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9326 -2.4984 2.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -2.6960 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3334 -2.0735 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 -2.3597 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -1.2087 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 1.4612 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 0.9874 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 2.6566 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 3.8220 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 2.0823 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 3.1075 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 -0.1359 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -3.1671 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -3.1189 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -1.7499 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 16 2 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 8 24 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44259873 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 5 4 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.08 11 0.08 12 0.08 13 0.08 14 0.05 15 -0.15 16 0.47 17 0.09 18 0.03 19 0.56 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 27 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 37 0.45 4 -0.36 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 3 11 13 19 rings 6 1 9 10 14 16 17 rings 6 18 20 21 22 23 24 rings 6 9 10 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 23 > <PUBCHEM_CONFORMER_ID> 02A35A2100000002 > <PUBCHEM_MMFF94_ENERGY> 93.318 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.09 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17969485027436150706 11578080 2 17969757762534235148 11796584 16 18338519646872807332 12107183 9 17684081383946211586 12236239 1 18260272915326160286 12516196 113 18201722872937710454 12553582 1 18343010116817270166 12633257 1 18202015313024314097 12788726 201 18410297969210198882 12839892 36 18270956847658733671 13009979 54 18119238468806279602 13140716 1 18272089418219252401 13167823 11 18261112963152244222 13288520 33 18341900696905202791 13862211 1 18342740754059777871 14576447 43 18187085053399837926 15042514 8 18268427927954015544 15196674 1 18341335569161178365 15250474 111 18260260824477082418 15537594 2 18261684687623410394 15927050 60 17623006116021238982 17138139 8 18188208814191941010 17492 89 17910673499471161047 17804303 29 18343303673647675893 17857418 61 18334009492983320651 18222031 100 18059852895758053023 18681886 176 18413393146883952414 19319366 153 18114179804590614738 200 152 18114184133273434262 20028762 73 17774720991162166575 20511986 3 18187918461559488116 21033648 29 16487249933143532787 21267235 1 18339934795979787287 22182313 1 18266718346761945893 22950370 63 18409732858824975670 2297311 6 18202013101063025990 23366157 5 18191303990610433180 23402539 116 18412827966871878765 23522609 53 18121535502999715733 23557571 272 17845661322440152628 23559900 14 18269550705979043553 3004659 81 18260550026357966670 335352 9 18412827989385971245 3411729 13 17843957277138999000 350125 39 18411986871322427773 4409770 3 17827907439251244965 465052 167 18199759192162435863 5104073 3 18129670841362726339 57527293 21 17202460317779290462 6823239 73 18201996655633568160 8863177 126 17973455587747626355 > <PUBCHEM_SHAPE_MULTIPOLES> 488.11 12.37 3.01 1.2 0.48 1.09 -0.31 -8.31 1.01 0.81 -1.28 -1.96 -0.22 -1.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1098.493 > <PUBCHEM_SHAPE_VOLUME> 257.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022934: 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone
