@MOLECULE methyl (11beta,12alpha,13beta,15beta)-15-acetoxy-2-(beta-d-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate 83 88 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6639 -1.3848 -1.5461 O.3 1 UNL1111111111 -0.3985 2 O -1.1993 -1.6364 2.4249 O.3 1 UNL1111111111 -0.4382 3 O -1.2133 -1.2139 -3.0084 O.3 1 UNL1111111111 -0.5556 4 O -2.0135 1.8163 -1.3214 O.3 1 UNL1111111111 -0.5796 5 O -3.1051 1.3392 1.9362 O.3 1 UNL1111111111 -0.3744 6 O -5.0306 0.9327 -2.1917 O.3 1 UNL1111111111 -0.3798 7 O -5.3603 0.9394 0.0351 O.2 1 UNL1111111111 -0.4871 8 O -1.3240 0.1535 3.6471 O.2 1 UNL1111111111 -0.4080 9 O 3.9581 -0.9525 -0.9596 O.2 1 UNL1111111111 -0.3360 10 O 4.2896 -3.1781 0.5428 O.2 1 UNL1111111111 -0.4207 11 O -1.6037 3.0300 1.8317 O.2 1 UNL1111111111 -0.5641 12 O 2.7765 0.9504 -0.6608 O.3 1 UNL1111111111 -0.4459 13 O 6.2947 0.4515 0.1238 O.3 1 UNL1111111111 -0.5602 14 O 6.0813 3.2281 -0.8605 O.3 1 UNL1111111111 -0.5659 15 O 3.6230 4.3064 0.2336 O.3 1 UNL1111111111 -0.5561 16 O 0.2387 2.0697 0.1130 O.3 1 UNL1111111111 -0.6285 17 C -1.9866 -1.7181 0.1011 C.3 1 UNL1111111111 -0.0469 18 C -0.7200 -1.1681 -0.5908 C.3 1 UNL1111111111 -0.1939 19 C -2.9186 -0.5283 0.4996 C.3 1 UNL1111111111 -0.2057 20 C 0.4257 -2.2128 -0.7486 C.3 1 UNL1111111111 0.0653 21 C -1.6747 -2.4883 1.3791 C.3 1 UNL1111111111 0.1295 22 C -3.3792 -0.1252 -0.9070 C.3 1 UNL1111111111 0.1295 23 C 0.7022 -2.7911 0.6783 C.3 1 UNL1111111111 -0.1262 24 C -1.0419 -0.3824 -1.8898 C.3 1 UNL1111111111 0.1034 25 C -2.9322 -2.4305 -0.8798 C.3 1 UNL1111111111 -0.0624 26 C -2.2881 0.5353 -1.7845 C.3 1 UNL1111111111 0.0742 27 C -0.5425 -3.5044 1.2086 C.3 1 UNL1111111111 -0.3048 28 C -2.1656 0.4264 1.3997 C.3 1 UNL1111111111 0.0073 29 C 1.9544 -3.6883 0.6975 C.3 1 UNL1111111111 -0.2017 30 C 0.1718 -3.3115 -1.7774 C.3 1 UNL1111111111 -0.4564 31 C 1.6592 -1.4584 -1.1694 C.2 1 UNL1111111111 -0.1279 32 C -4.6902 0.6414 -0.9171 C.2 1 UNL1111111111 0.5783 33 C -1.5678 -0.3380 2.5808 C.2 1 UNL1111111111 0.5584 34 C 3.1633 -2.8871 0.2295 C.2 1 UNL1111111111 0.4277 35 C 2.8613 -1.7373 -0.6532 C.2 1 UNL1111111111 0.0134 36 C 2.2443 -4.2373 2.0939 C.3 1 UNL1111111111 -0.4384 37 C -2.7069 2.6303 2.1139 C.2 1 UNL1111111111 0.6768 38 C -6.2409 1.6662 -2.3615 C.3 1 UNL1111111111 -0.1734 39 C 3.9218 0.2482 -0.2050 C.3 1 UNL1111111111 0.2509 40 C -3.8367 3.4002 2.6925 C.3 1 UNL1111111111 -0.5058 41 C 5.2088 0.9942 -0.5983 C.3 1 UNL1111111111 0.0296 42 C 5.1367 2.4621 -0.1401 C.3 1 UNL1111111111 0.0697 43 C 2.6132 2.2132 -0.0393 C.3 1 UNL1111111111 0.0676 44 C 3.7843 3.1103 -0.4960 C.3 1 UNL1111111111 0.0636 45 C 1.2745 2.7333 -0.5795 C.3 1 UNL1111111111 0.0192 46 H -0.2733 -0.3908 0.1026 H 1 UNL1111111111 0.1745 47 H -3.8228 -0.8894 1.0646 H 1 UNL1111111111 0.1939 48 H -2.5902 -2.9668 1.8011 H 1 UNL1111111111 0.1363 49 H 0.9111 -1.9229 1.3631 H 1 UNL1111111111 0.1660 50 H -0.1538 0.2340 -2.1863 H 1 UNL1111111111 0.1610 51 H -3.6825 -3.0687 -0.3859 H 1 UNL1111111111 0.1372 52 H -2.4278 -2.9974 -1.6781 H 1 UNL1111111111 0.1544 53 H -2.7033 0.7168 -2.8133 H 1 UNL1111111111 0.1774 54 H -0.3269 -3.9726 2.1925 H 1 UNL1111111111 0.1679 55 H -0.8566 -4.3262 0.5417 H 1 UNL1111111111 0.1516 56 H -1.3475 0.9707 0.8650 H 1 UNL1111111111 0.1960 57 H 1.8210 -4.5444 -0.0101 H 1 UNL1111111111 0.1654 58 H -0.7200 -3.8998 -1.5496 H 1 UNL1111111111 0.1426 59 H 0.0444 -2.8900 -2.7880 H 1 UNL1111111111 0.1845 60 H 1.0181 -4.0059 -1.8423 H 1 UNL1111111111 0.1469 61 H 1.5325 -0.6432 -1.8868 H 1 UNL1111111111 0.1887 62 H -2.1295 -1.5679 -3.0471 H 1 UNL1111111111 0.3330 63 H -1.1698 1.8861 -0.8028 H 1 UNL1111111111 0.3589 64 H 3.2520 -4.6796 2.1416 H 1 UNL1111111111 0.1698 65 H 1.5361 -5.0205 2.3817 H 1 UNL1111111111 0.1425 66 H 2.2052 -3.4507 2.8579 H 1 UNL1111111111 0.1571 67 H -7.0871 1.1021 -1.9560 H 1 UNL1111111111 0.1406 68 H -6.1592 2.6430 -1.8727 H 1 UNL1111111111 0.1422 69 H -6.3118 1.7683 -3.4510 H 1 UNL1111111111 0.1500 70 H 3.8335 0.0344 0.8805 H 1 UNL1111111111 0.1367 71 H -4.8180 2.9833 2.3985 H 1 UNL1111111111 0.2009 72 H -3.7951 3.3839 3.7954 H 1 UNL1111111111 0.1951 73 H -3.8030 4.4529 2.3699 H 1 UNL1111111111 0.1882 74 H 5.4213 0.9090 -1.6878 H 1 UNL1111111111 0.1632 75 H 5.3669 2.5547 0.9475 H 1 UNL1111111111 0.1564 76 H 2.5817 2.1002 1.0671 H 1 UNL1111111111 0.1562 77 H 3.7375 3.3450 -1.5836 H 1 UNL1111111111 0.1499 78 H 6.3020 -0.5308 0.0366 H 1 UNL1111111111 0.3455 79 H 1.1222 2.4470 -1.6392 H 1 UNL1111111111 0.1491 80 H 1.1906 3.8286 -0.4605 H 1 UNL1111111111 0.1429 81 H 6.9790 2.8430 -0.7485 H 1 UNL1111111111 0.3397 82 H 4.4017 4.8908 0.0905 H 1 UNL1111111111 0.3399 83 H -0.1519 2.6050 0.8474 H 1 UNL1111111111 0.3756 @BOND 1 1 22 1 2 1 25 1 3 2 21 1 4 2 33 1 5 3 24 1 6 3 62 1 7 4 26 1 8 4 63 1 9 5 28 1 10 5 37 1 11 6 32 1 12 6 38 1 13 7 32 2 14 8 33 2 15 9 35 1 16 9 39 1 17 10 34 2 18 11 37 2 19 12 39 1 20 12 43 1 21 13 41 1 22 13 78 1 23 14 42 1 24 14 81 1 25 15 44 1 26 15 82 1 27 16 45 1 28 16 83 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 46 1 36 19 22 1 37 19 28 1 38 19 47 1 39 20 23 1 40 20 30 1 41 20 31 1 42 21 27 1 43 21 48 1 44 22 26 1 45 22 32 1 46 23 27 1 47 23 29 1 48 23 49 1 49 24 26 1 50 24 50 1 51 25 51 1 52 25 52 1 53 26 53 1 54 27 54 1 55 27 55 1 56 28 33 1 57 28 56 1 58 29 34 1 59 29 36 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 31 35 2 65 31 61 1 66 34 35 1 67 36 64 1 68 36 65 1 69 36 66 1 70 37 40 1 71 38 67 1 72 38 68 1 73 38 69 1 74 39 41 1 75 39 70 1 76 40 71 1 77 40 72 1 78 40 73 1 79 41 42 1 80 41 74 1 81 42 44 1 82 42 75 1 83 43 44 1 84 43 45 1 85 43 76 1 86 44 77 1 87 45 79 1 88 45 80 1