@MOLECULE (1beta,2alpha,11beta,12alpha,15beta)-1,2,11,12-tetrahydroxy-16-oxo-11,20-epoxypicras-3-en-15-yl (2s)-2-hydroxy-2-methylbutanoate 71 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.1268 0.4305 0.4091 C.3 1 UNL1 0.2767 2 C 0.0780 -2.7591 0.3340 C.3 1 UNL1 0.0894 3 C -1.3578 -2.2846 -0.0585 C.3 1 UNL1 0.4687 4 C 1.0601 -2.3500 -0.7777 C.3 1 UNL1 -0.1504 5 C 0.8907 -0.8636 -1.1784 C.3 1 UNL1 -0.1538 6 C -1.4100 -0.7285 -0.0542 C.3 1 UNL1 -0.2341 7 C -0.6130 -0.5071 -1.3700 C.3 1 UNL1 -0.0714 8 C 1.4937 0.1223 -0.1802 C.3 1 UNL1 0.0110 9 C -2.8127 -0.0690 0.0106 C.3 1 UNL1 0.0572 10 C -3.2516 -0.0269 1.5080 C.3 1 UNL1 0.0707 11 C -4.2373 1.1047 1.9083 C.3 1 UNL1 0.1176 12 C -0.7026 0.8926 -1.9525 C.3 1 UNL1 0.1202 13 C -2.6758 1.4082 -0.4779 C.3 1 UNL1 -0.1429 14 C 5.1810 1.9336 0.7299 C.3 1 UNL1 -0.3204 15 C -4.4708 3.0115 -1.4291 C.3 1 UNL1 -0.4623 16 C -3.8935 -0.7911 -0.7950 C.3 1 UNL1 -0.4561 17 C 2.4933 -2.7208 -0.4119 C.3 1 UNL1 -0.4576 18 C 6.1118 -0.4310 1.1854 C.3 1 UNL1 -0.4634 19 C 6.5058 2.5505 0.2969 C.3 1 UNL1 -0.4222 20 H -3.0390 2.5847 2.4917 H 1 UNL1 0.3197 21 H -3.9530 -1.4568 2.7048 H 1 UNL1 0.3332 22 H -2.9966 -2.4542 1.0313 H 1 UNL1 0.3663 23 H 1.2956 -2.0122 1.7281 H 1 UNL1 0.3358 24 H 4.8671 0.7584 -1.5292 H 1 UNL1 0.3291 25 O 1.7400 2.5100 -0.0341 O.2 1 UNL1 -0.4441 26 O 3.2685 -0.4114 1.7933 O.2 1 UNL1 -0.5064 27 C -2.1161 1.4751 -1.9029 C.3 1 UNL1 -0.3028 28 O -3.5906 1.8866 2.8973 O.3 1 UNL1 -0.5548 29 O -3.9527 -1.2452 1.7454 O.3 1 UNL1 -0.5706 30 O -2.2347 -3.0074 0.7031 O.3 1 UNL1 -0.5520 31 O 0.3313 -2.1083 1.5611 O.3 1 UNL1 -0.5708 32 O 5.3995 0.1737 -0.9441 O.3 1 UNL1 -0.5328 33 C 3.6917 -0.0206 0.7390 C.2 1 UNL1 0.5507 34 O 2.9057 0.1163 -0.3638 O.3 1 UNL1 -0.4294 35 C 1.1281 1.5726 -0.4754 C.2 1 UNL1 0.5642 36 C -3.9939 2.1217 -0.3349 C.2 1 UNL1 0.0725 37 O 0.0609 1.8718 -1.2468 O.3 1 UNL1 -0.4260 38 C -4.7074 1.9651 0.7873 C.2 1 UNL1 -0.3083 39 C -1.2528 -1.5830 -2.2846 C.3 1 UNL1 -0.0450 40 O -1.5779 -2.6746 -1.4313 O.3 1 UNL1 -0.4394 41 H -1.9388 1.9289 0.1955 H 1 UNL1 0.1676 42 H -0.8276 -0.3495 0.8200 H 1 UNL1 0.1782 43 H -0.2881 0.9224 -2.9897 H 1 UNL1 0.1375 44 H 1.4196 -0.7274 -2.1579 H 1 UNL1 0.1595 45 H 0.0906 -3.8527 0.5279 H 1 UNL1 0.1511 46 H 0.7890 -2.9657 -1.6824 H 1 UNL1 0.1665 47 H -2.1900 -1.2504 -2.7578 H 1 UNL1 0.1347 48 H -0.5778 -1.9814 -3.0566 H 1 UNL1 0.1323 49 H 1.2187 -0.1229 0.8801 H 1 UNL1 0.2002 50 H -2.3640 0.0107 2.1841 H 1 UNL1 0.1484 51 H -5.0964 0.6651 2.4768 H 1 UNL1 0.1593 52 H -5.6553 2.4664 0.9558 H 1 UNL1 0.1620 53 H -2.0711 2.5332 -2.2414 H 1 UNL1 0.1652 54 H -2.7741 0.9514 -2.6200 H 1 UNL1 0.1547 55 H -5.4205 3.5089 -1.1825 H 1 UNL1 0.1591 56 H -3.7460 3.8101 -1.6477 H 1 UNL1 0.1632 57 H -4.6432 2.4512 -2.3597 H 1 UNL1 0.1607 58 H -3.8506 -0.5596 -1.8622 H 1 UNL1 0.1396 59 H -3.8259 -1.8860 -0.7070 H 1 UNL1 0.1788 60 H -4.8980 -0.5144 -0.4445 H 1 UNL1 0.1621 61 H 2.6459 -3.8063 -0.4654 H 1 UNL1 0.1495 62 H 3.2170 -2.2581 -1.0972 H 1 UNL1 0.1636 63 H 2.7699 -2.4131 0.6034 H 1 UNL1 0.1532 64 H 7.1391 -0.0650 1.0559 H 1 UNL1 0.1688 65 H 5.8818 -0.4423 2.2588 H 1 UNL1 0.1714 66 H 6.0999 -1.4693 0.8246 H 1 UNL1 0.1670 67 H 4.3376 2.4590 0.2284 H 1 UNL1 0.1698 68 H 5.0186 2.0942 1.8152 H 1 UNL1 0.1638 69 H 7.3324 2.2417 0.9472 H 1 UNL1 0.1441 70 H 6.7714 2.2567 -0.7276 H 1 UNL1 0.1549 71 H 6.4589 3.6460 0.3247 H 1 UNL1 0.1468 @BOND 1 48 39 1 2 43 12 1 3 47 39 1 4 54 27 1 5 57 15 1 6 39 40 1 7 39 7 1 8 53 27 1 9 44 5 1 10 12 27 1 11 12 7 1 12 12 37 1 13 27 13 1 14 58 16 1 15 46 4 1 16 56 15 1 17 24 32 1 18 40 3 1 19 15 55 1 20 15 36 1 21 7 5 1 22 7 6 1 23 37 35 1 24 5 4 1 25 5 8 1 26 62 17 1 27 32 1 1 28 16 59 1 29 16 60 1 30 16 9 1 31 4 17 1 32 4 2 1 33 70 19 1 34 13 36 1 35 13 9 1 36 13 41 1 37 35 8 1 38 35 25 2 39 61 17 1 40 17 63 1 41 34 8 1 42 34 33 1 43 36 38 2 44 8 49 1 45 3 6 1 46 3 2 1 47 3 30 1 48 6 9 1 49 6 42 1 50 9 10 1 51 67 14 1 52 19 71 1 53 19 14 1 54 19 69 1 55 2 45 1 56 2 31 1 57 1 14 1 58 1 33 1 59 1 18 1 60 30 22 1 61 14 68 1 62 33 26 2 63 38 52 1 64 38 11 1 65 66 18 1 66 64 18 1 67 18 65 1 68 10 29 1 69 10 11 1 70 10 50 1 71 31 23 1 72 29 21 1 73 11 51 1 74 11 28 1 75 20 28 1