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Showing structure for FDB016068 (3-Methylellagic acid 8-(2-acetylrhamnoside))
73157205 -OEChem-03242307213D 56 60 0 1 0 0 0 0 0999 V2000 -2.4081 -1.1536 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.8131 0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 -0.0583 1.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 0.0646 -0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -2.0337 -2.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -0.9513 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 1.6130 -0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 3.4266 -0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 1.5833 1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 -0.1510 -0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -3.0454 1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 3.7066 -0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -2.7644 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9514 -0.0693 -1.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1069 0.5383 -0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6191 -1.5514 -1.4733 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1031 -1.7471 -1.6138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6268 0.2559 -0.4188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7298 -3.2257 -1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.2406 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 0.7946 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.3780 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.1330 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 2.1077 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 2.5537 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -1.4459 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 0.5743 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 2.9911 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 0.2836 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 -1.9011 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 2.5629 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.5787 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -2.3291 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -1.8916 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -0.1568 3.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 -0.3009 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 0.4703 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 1.6248 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -2.1287 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 -1.2926 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 0.7225 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -3.7283 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -3.3409 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -3.7391 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 1.0145 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 -1.5300 -3.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 4.0172 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -3.3551 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0527 -1.1778 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5272 0.3523 3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 -0.1615 3.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 4.2877 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -3.6260 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -1.3571 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 0.2687 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9512 0.0882 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 6 22 1 0 0 0 0 6 30 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 8 25 1 0 0 0 0 8 52 1 0 0 0 0 9 27 2 0 0 0 0 10 32 1 0 0 0 0 10 36 1 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 34 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 35 1 0 0 0 0 28 47 1 0 0 0 0 29 32 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0 35 49 1 0 0 0 0 35 50 1 0 0 0 0 35 51 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73157205 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 102 99 101 67 24 37 45 77 65 107 73 49 55 87 115 64 28 63 80 21 111 91 54 93 36 33 86 69 56 43 19 50 44 121 59 95 72 20 22 110 104 76 47 118 106 18 70 114 112 27 109 125 30 34 71 97 74 11 113 52 68 78 23 4 58 82 98 92 105 40 79 3 10 57 96 100 2 5 81 14 25 84 108 13 42 90 122 16 94 83 32 8 117 12 126 41 31 116 17 123 6 66 15 124 9 103 53 51 119 85 26 61 89 46 62 39 75 29 60 88 48 120 38 35 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.56 10 -0.36 11 -0.57 12 -0.57 13 -0.53 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 2 -0.36 20 0.08 22 0.08 24 0.09 25 0.08 26 0.09 27 0.66 28 -0.15 29 0.08 3 -0.43 30 0.63 31 0.63 32 0.08 33 -0.15 34 0.08 35 0.06 36 0.28 4 -0.68 45 0.4 46 0.4 47 0.15 48 0.15 5 -0.68 52 0.45 53 0.45 6 -0.23 7 -0.23 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 donor 1 9 acceptor 6 1 14 15 16 17 18 rings 6 20 21 22 24 25 28 rings 6 23 26 29 32 33 34 rings 6 6 21 22 23 26 30 rings 6 7 21 23 24 29 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 17 > <PUBCHEM_CONFORMER_ID> 045C4A5500000001 > <PUBCHEM_MMFF94_ENERGY> 140.2365 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.458 > <PUBCHEM_SHAPE_FINGERPRINT> 10622 236 17754718448154537138 10693767 8 18269818960524412158 10906281 52 18191026905865460352 11135926 11 18189057671665465988 11545043 162 15769771377618758059 12236239 1 18202565076921552553 12422481 6 17845940619398790151 12553582 1 18335409141405110811 12616971 3 18412267237553770585 13627175 23 18342744027178122667 13726171 33 17272028719658870305 13782708 43 16732990846665895299 14068700 675 18341606002373056968 14117953 113 18199740358941489063 14767858 380 18260553321030165702 14840074 17 18340769247842935563 15001296 14 18264193859173469990 15021287 119 18410578357961064697 15064986 96 18199209329807366939 15183329 4 18273211997557102183 15250474 111 18272082863539775295 15297060 5 17418099797244783843 15328829 1 18130799927444238657 15361156 5 17968094188593041725 15537594 2 18410295791566976722 19311894 1 18269273624516759927 19319366 153 17967809414717983298 20028762 73 18341884170156741782 20511986 3 18129645513291910213 20775438 99 17836900641450271806 21267235 1 18263092024622404210 23522609 53 18127998414714324488 23559900 14 18269820051366379377 24771293 8 18341604967623646592 25147074 1 18201439224944911919 3004659 81 18341321271125002654 3178227 256 18187376419490975048 350125 39 18334584503664098600 3882209 13 16740825742908455931 4093350 32 17632025200062787676 463206 1 18338232768663720550 484989 97 18042695081653546522 6086070 43 17703213049985537553 6691757 9 17060341804370362171 > <PUBCHEM_SHAPE_MULTIPOLES> 664.56 15.91 3.67 1.79 1.28 0.92 -0.29 -4.4 0.54 -2.19 0.79 3.62 -0.94 -3.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1478.555 > <PUBCHEM_SHAPE_VOLUME> 350.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016068 (3-Methylellagic acid 8-(2-acetylrhamnoside))
