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Showing structure for CHEM031213: 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
73829990 -OEChem-09042108393D 60 64 0 1 0 0 0 0 0999 V2000 4.6122 -0.2961 1.4244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5178 0.7493 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 1.2163 -1.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 -0.6514 -0.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 3.1496 0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -2.8858 0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 -2.3931 2.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 0.6336 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 2.4432 -1.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1870 0.3220 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0496 2.2822 1.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.4913 -1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 -1.8651 -0.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 -2.7511 -1.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 1.3459 -0.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8684 -0.0184 0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3216 1.9243 0.7458 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6456 -0.9228 0.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1543 0.9381 0.8652 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9792 -2.1254 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.4831 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 1.3335 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.6500 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5562 -0.0822 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 1.0508 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -0.9326 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -0.3804 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -0.6641 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 0.4772 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -1.5174 -0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -1.7349 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1601 -0.7854 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 0.2580 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 1.3777 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 1.5190 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3115 1.6066 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 2.2927 -3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -2.2559 -2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 2.0231 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 0.1363 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 2.1355 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -1.2681 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 1.3699 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 2.0902 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 -0.0489 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 3.7478 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -1.3366 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 -3.6803 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 1.7188 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 -1.8188 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 2.4061 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7726 1.4631 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9676 2.2410 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 3.2625 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 1.9731 -3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 1.5712 -3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2497 -2.5175 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -2.2779 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -1.3057 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0065 -3.0574 -3.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 17 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 20 2 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 9 22 1 0 0 0 0 9 37 1 0 0 0 0 10 33 1 0 0 0 0 10 36 1 0 0 0 0 11 34 1 0 0 0 0 11 36 1 0 0 0 0 12 30 1 0 0 0 0 12 38 1 0 0 0 0 13 32 1 0 0 0 0 13 57 1 0 0 0 0 14 31 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 35 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 36 53 1 0 0 0 0 37 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73829990 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 109 103 61 63 19 94 57 87 107 59 21 98 66 50 25 29 23 89 52 105 36 80 27 33 95 9 42 75 10 32 100 77 28 18 97 45 101 78 37 43 83 12 13 38 86 16 41 7 85 106 64 15 22 30 71 99 24 54 35 39 34 76 53 6 56 70 96 8 82 11 5 2 102 68 60 90 72 31 40 20 55 108 81 62 46 92 3 91 51 4 88 73 67 104 17 84 14 65 49 26 47 74 44 48 58 69 79 93 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 47 1 -0.56 10 -0.36 11 -0.36 12 -0.36 13 -0.53 14 -0.57 15 0.28 16 0.28 17 0.28 18 0.34 19 0.56 2 -0.36 20 0.66 21 0.08 22 0.08 23 -0.15 24 0.03 25 -0.15 26 -0.15 27 0.05 28 0.09 29 0.08 3 -0.68 30 0.09 31 0.47 32 0.08 33 0.08 34 0.08 35 -0.15 36 0.56 37 0.28 38 0.28 4 -0.68 44 0.4 45 0.4 46 0.4 47 0.15 48 0.5 49 0.15 5 -0.68 50 0.15 51 0.15 57 0.45 6 -0.65 7 -0.57 8 -0.16 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 20 anion 5 10 11 33 34 36 rings 6 1 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings 6 28 29 32 33 34 35 rings 6 8 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 4 > <PUBCHEM_CONFORMER_ID> 04668E6600000001 > <PUBCHEM_MMFF94_ENERGY> 136.4947 > <PUBCHEM_FEATURE_SELFOVERLAP> 117.079 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18411425003742697217 10190108 129 18041280968092542290 10299344 5 18409166610800868914 10319926 262 17703497883135569427 10580692 12 18273216391392970174 11331351 85 18114180817527794213 11719270 70 17203331096185607142 12107183 9 18413670205627071281 12144603 126 18409454713281545044 12166972 35 18334575767373674752 12236239 1 18410854399281795699 12422481 6 18341604881154510470 13533116 47 18260826004145543784 13673619 4 15357699690867820605 14347424 109 18341609313734573392 14849402 71 18262243342615648213 15021287 119 17894912953843143341 15183329 4 18411691102135348054 15276724 80 18333447660006616836 15301273 46 16226046665620934555 15419008 47 15140675904086858789 15461852 350 17346594206226844365 1577012 14 18413106177858066873 15840311 113 18410295838785730452 16096371 109 14620804777903583510 19301679 30 17677327208929725896 19302320 297 18341905099664270353 20554085 129 16773512192177208079 21033648 29 16773786026512133136 21130935 74 18335983155205303995 21150785 3 8718823189256918497 21223535 225 14476697282193821715 21792961 116 15647319828859330920 23516275 137 18199208243108009266 23522609 53 18263382393902028276 23569943 247 17824248324688902074 24771293 8 18116708711631463900 24893992 56 17775281682526233257 249057 25 18263647424054825101 3178227 256 16950287312272607553 3552219 110 8646487458155133703 394071 54 17459184248245758812 4073 2 18116433829186251626 4173938 306 15769771351337251559 437795 51 16877662336123000682 5028188 123 18200601414633856996 513202 73 17750222621815786292 5265222 85 17702943785009381687 58083652 198 17968639580144688766 6058803 2 18122343751097800743 6299153 45 18410857655173084849 6669772 16 15841560647943443085 6691757 9 17989490732530914099 > <PUBCHEM_SHAPE_MULTIPOLES> 699.85 24.34 2.93 1.9 6.47 0.48 -0.92 -1.84 12.01 -1.18 -0.46 -0.95 0.05 -5.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1553.388 > <PUBCHEM_SHAPE_VOLUME> 369.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031213: 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide
