@MOLECULE (11beta,12alpha,13beta,15beta)-2-(beta-d-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oic acid 89 94 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9289 -2.4698 -1.9560 O.3 1 UNL1111111111 -0.4077 2 O -1.2989 -1.8436 2.3930 O.3 1 UNL1111111111 -0.4519 3 O -0.5087 -1.9141 -3.0264 O.3 1 UNL1111111111 -0.5572 4 O -2.0204 0.9613 -1.4609 O.3 1 UNL1111111111 -0.5525 5 O -3.6828 0.5536 1.2134 O.3 1 UNL1111111111 -0.4214 6 O -4.6159 0.2707 -2.5420 O.3 1 UNL1111111111 -0.5244 7 O -2.1032 -0.0856 3.3785 O.2 1 UNL1111111111 -0.4003 8 O -5.5043 -1.3690 -1.3163 O.2 1 UNL1111111111 -0.4788 9 O 4.3243 -0.7171 -0.7158 O.2 1 UNL1111111111 -0.3265 10 O 4.6902 -2.2780 1.4279 O.2 1 UNL1111111111 -0.4297 11 O -2.5185 2.4698 1.4363 O.2 1 UNL1111111111 -0.4997 12 O 3.2569 1.2541 -0.9319 O.3 1 UNL1111111111 -0.4335 13 O 6.5735 0.6320 0.4371 O.3 1 UNL1111111111 -0.5355 14 O 6.6262 3.4700 -0.4119 O.3 1 UNL1111111111 -0.5495 15 O 3.9826 4.5389 0.2708 O.3 1 UNL1111111111 -0.5587 16 O 0.6195 2.5474 -0.9407 O.3 1 UNL1111111111 -0.5743 17 C -1.5994 -2.2961 -0.0058 C.3 1 UNL1111111111 -0.0481 18 C -0.3711 -1.5564 -0.5814 C.3 1 UNL1111111111 -0.1831 19 C -2.8147 -1.3196 0.0920 C.3 1 UNL1111111111 -0.1990 20 C 0.9547 -2.3619 -0.4557 C.3 1 UNL1111111111 0.0619 21 C -1.3560 -2.8591 1.3921 C.3 1 UNL1111111111 0.1297 22 C -3.0828 -1.1430 -1.4110 C.3 1 UNL1111111111 0.1627 23 C 1.1283 -2.6730 1.0652 C.3 1 UNL1111111111 -0.1220 24 C -0.6259 -0.9719 -1.9940 C.3 1 UNL1111111111 0.0981 25 C -2.2081 -3.2869 -1.0137 C.3 1 UNL1111111111 -0.0590 26 C -2.0132 -0.2805 -2.1163 C.3 1 UNL1111111111 0.0726 27 C -0.0106 -3.5745 1.5502 C.3 1 UNL1111111111 -0.3064 28 C -2.4737 -0.1467 0.9880 C.3 1 UNL1111111111 0.0303 29 C 2.5112 -3.2742 1.3836 C.3 1 UNL1111111111 -0.2013 30 C 1.0288 -3.6316 -1.3056 C.3 1 UNL1111111111 -0.4588 31 C 2.0939 -1.4826 -0.8975 C.2 1 UNL1111111111 -0.1253 32 C -1.9892 -0.6683 2.3381 C.2 1 UNL1111111111 0.5503 33 C -4.5270 -0.7909 -1.7102 C.2 1 UNL1111111111 0.6092 34 C 3.6089 -2.3418 0.8982 C.2 1 UNL1111111111 0.4312 35 C 3.2735 -1.4990 -0.2708 C.2 1 UNL1111111111 0.0030 36 C 2.6887 -3.5039 2.8842 C.3 1 UNL1111111111 -0.4384 37 C -3.5801 1.9097 1.4108 C.2 1 UNL1111111111 0.6374 38 C 4.2380 0.5804 -0.1615 C.3 1 UNL1111111111 0.2388 39 C -4.9559 2.4664 1.5793 C.3 1 UNL1111111111 -0.3623 40 C 5.6143 1.2275 -0.4059 C.3 1 UNL1111111111 0.0307 41 C -4.9639 3.9695 1.2376 C.3 1 UNL1111111111 -0.0377 42 C 5.5289 2.7027 0.0212 C.3 1 UNL1111111111 0.0681 43 C 2.9864 2.5502 -0.4273 C.3 1 UNL1111111111 0.0471 44 C 4.2652 3.4102 -0.5340 C.3 1 UNL1111111111 0.0424 45 C -4.6259 4.1849 -0.2394 C.3 1 UNL1111111111 -0.4620 46 C -6.3392 4.5608 1.5601 C.3 1 UNL1111111111 -0.4578 47 C 1.8658 3.0720 -1.3422 C.3 1 UNL1111111111 -0.0008 48 H -0.2089 -0.6461 0.0687 H 1 UNL1111111111 0.1649 49 H -3.7107 -1.8403 0.5407 H 1 UNL1111111111 0.1924 50 H -2.1982 -3.5193 1.7116 H 1 UNL1111111111 0.1357 51 H 1.0503 -1.6989 1.6204 H 1 UNL1111111111 0.1634 52 H 0.1806 -0.2383 -2.2489 H 1 UNL1111111111 0.1551 53 H -2.9438 -3.9738 -0.5624 H 1 UNL1111111111 0.1410 54 H -1.4854 -3.8503 -1.6211 H 1 UNL1111111111 0.1558 55 H -2.2711 -0.1145 -3.1895 H 1 UNL1111111111 0.1612 56 H 0.1308 -3.8238 2.6239 H 1 UNL1111111111 0.1711 57 H -0.0188 -4.5418 1.0184 H 1 UNL1111111111 0.1509 58 H -1.7012 0.5463 0.5550 H 1 UNL1111111111 0.2082 59 H 2.6354 -4.2501 0.8505 H 1 UNL1111111111 0.1663 60 H 0.8937 -3.4008 -2.3740 H 1 UNL1111111111 0.1834 61 H 2.0073 -4.1214 -1.2171 H 1 UNL1111111111 0.1493 62 H 0.2753 -4.3685 -1.0233 H 1 UNL1111111111 0.1439 63 H 1.9318 -0.8353 -1.7640 H 1 UNL1111111111 0.1891 64 H -1.3319 -2.4489 -3.1035 H 1 UNL1111111111 0.3375 65 H -1.2058 1.4832 -1.6596 H 1 UNL1111111111 0.3494 66 H 2.4070 -2.6207 3.4706 H 1 UNL1111111111 0.1578 67 H 2.0963 -4.3517 3.2429 H 1 UNL1111111111 0.1436 68 H 3.7426 -3.7247 3.1288 H 1 UNL1111111111 0.1708 69 H -5.5509 0.5282 -2.7483 H 1 UNL1111111111 0.3522 70 H 3.9453 0.5496 0.9101 H 1 UNL1111111111 0.1360 71 H -5.2887 2.3027 2.6277 H 1 UNL1111111111 0.1834 72 H -5.6901 1.9155 0.9533 H 1 UNL1111111111 0.1829 73 H 5.9537 1.0987 -1.4569 H 1 UNL1111111111 0.1521 74 H -4.1877 4.4802 1.8631 H 1 UNL1111111111 0.1493 75 H 5.5861 2.7877 1.1366 H 1 UNL1111111111 0.1765 76 H 2.6410 2.4835 0.6303 H 1 UNL1111111111 0.1528 77 H 4.4481 3.7707 -1.5702 H 1 UNL1111111111 0.1422 78 H -3.6250 3.8053 -0.4822 H 1 UNL1111111111 0.1600 79 H -4.6362 5.2523 -0.4993 H 1 UNL1111111111 0.1460 80 H -5.3376 3.6799 -0.9004 H 1 UNL1111111111 0.1443 81 H -6.3630 5.6359 1.3441 H 1 UNL1111111111 0.1478 82 H -6.5974 4.4379 2.6173 H 1 UNL1111111111 0.1450 83 H -7.1308 4.0928 0.9647 H 1 UNL1111111111 0.1466 84 H 6.3804 -0.3324 0.5398 H 1 UNL1111111111 0.3456 85 H 1.9763 2.6904 -2.3779 H 1 UNL1111111111 0.1560 86 H 1.8303 4.1767 -1.3401 H 1 UNL1111111111 0.1359 87 H 7.1027 3.0489 -1.1548 H 1 UNL1111111111 0.3286 88 H 4.8258 4.9993 0.4977 H 1 UNL1111111111 0.3411 89 H 0.3140 2.9473 -0.0958 H 1 UNL1111111111 0.3353 @BOND 1 1 22 1 2 1 25 1 3 2 21 1 4 2 32 1 5 3 24 1 6 3 64 1 7 4 26 1 8 4 65 1 9 5 28 1 10 5 37 1 11 6 33 1 12 6 69 1 13 7 32 2 14 8 33 2 15 9 35 1 16 9 38 1 17 10 34 2 18 11 37 2 19 12 38 1 20 12 43 1 21 13 40 1 22 13 84 1 23 14 42 1 24 14 87 1 25 15 44 1 26 15 88 1 27 16 47 1 28 16 89 1 29 17 18 1 30 17 19 1 31 17 21 1 32 17 25 1 33 18 20 1 34 18 24 1 35 18 48 1 36 19 22 1 37 19 28 1 38 19 49 1 39 20 23 1 40 20 30 1 41 20 31 1 42 21 27 1 43 21 50 1 44 22 26 1 45 22 33 1 46 23 27 1 47 23 29 1 48 23 51 1 49 24 26 1 50 24 52 1 51 25 53 1 52 25 54 1 53 26 55 1 54 27 56 1 55 27 57 1 56 28 32 1 57 28 58 1 58 29 34 1 59 29 36 1 60 29 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 35 2 65 31 63 1 66 34 35 1 67 36 66 1 68 36 67 1 69 36 68 1 70 37 39 1 71 38 40 1 72 38 70 1 73 39 41 1 74 39 71 1 75 39 72 1 76 40 42 1 77 40 73 1 78 41 45 1 79 41 46 1 80 41 74 1 81 42 44 1 82 42 75 1 83 43 44 1 84 43 47 1 85 43 76 1 86 44 77 1 87 45 78 1 88 45 79 1 89 45 80 1 90 46 81 1 91 46 82 1 92 46 83 1 93 47 85 1 94 47 86 1