@MOLECULE methyl (1beta,11beta,12alpha,15beta)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate 74 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.6424 1.2731 -1.8062 O.3 1 UNL1 -0.3788 2 O -0.2123 -2.4778 -0.9879 O.3 1 UNL1 -0.4089 3 O -1.1793 1.6465 1.9447 O.3 1 UNL1 -0.5639 4 O -0.2695 3.5331 -0.8450 O.3 1 UNL1 -0.5368 5 O 1.7182 -1.4797 1.4262 O.3 1 UNL1 -0.4389 6 O -4.3985 1.7453 -0.9425 O.3 1 UNL1 -0.5498 7 O 2.5742 2.3127 0.9580 O.3 1 UNL1 -0.4002 8 O 3.2240 1.7159 -1.1105 O.2 1 UNL1 -0.4572 9 O 1.8821 -3.0546 -1.1495 O.2 1 UNL1 -0.4442 10 O -6.5142 1.1279 1.2528 O.2 1 UNL1 -0.4455 11 O 2.8908 -2.2763 3.0496 O.2 1 UNL1 -0.4279 12 C -0.7820 -0.1758 -0.5771 C.3 1 UNL1 -0.0423 13 C -1.9172 0.8168 -0.2443 C.3 1 UNL1 -0.1944 14 C 0.5048 0.0997 0.2471 C.3 1 UNL1 -0.1886 15 C -3.1919 0.1125 0.2807 C.3 1 UNL1 0.0619 16 C 0.8965 1.4345 -0.4088 C.3 1 UNL1 0.1044 17 C -1.1704 -1.6286 -0.3505 C.3 1 UNL1 0.1190 18 C -1.4205 2.0055 0.6013 C.3 1 UNL1 0.1041 19 C -3.5842 -0.9481 -0.7981 C.3 1 UNL1 -0.1599 20 C -0.2615 0.1735 -1.9953 C.3 1 UNL1 -0.0670 21 C -0.0415 2.5537 0.1283 C.3 1 UNL1 0.0920 22 C -2.5095 -2.0376 -0.9572 C.3 1 UNL1 -0.3105 23 C 1.5367 -1.0276 0.0999 C.3 1 UNL1 0.0105 24 C -4.3292 1.1625 0.3446 C.3 1 UNL1 0.0092 25 C -3.0516 -0.5093 1.6734 C.3 1 UNL1 -0.4802 26 C -4.9590 -1.5165 -0.5645 C.2 1 UNL1 0.1594 27 C 2.3562 1.8264 -0.2895 C.2 1 UNL1 0.5564 28 C 1.0969 -2.2570 -0.7089 C.2 1 UNL1 0.5621 29 C -5.6871 0.5032 0.6328 C.2 1 UNL1 0.4350 30 C -5.9100 -0.8324 0.0957 C.2 1 UNL1 -0.3837 31 C -5.2721 -2.8481 -1.1544 C.3 1 UNL1 -0.4778 32 C 2.9160 -1.9929 1.8837 C.2 1 UNL1 0.6088 33 C 3.8731 2.8340 1.2196 C.3 1 UNL1 -0.1717 34 C 4.0742 -2.1572 0.9557 C.3 1 UNL1 -0.3948 35 C 4.8306 -0.8337 0.7975 C.3 1 UNL1 -0.2571 36 C 5.7948 -0.9061 -0.3931 C.3 1 UNL1 -0.2645 37 C 6.4066 0.4722 -0.6774 C.3 1 UNL1 -0.2587 38 C 7.4341 0.3891 -1.8058 C.3 1 UNL1 -0.4397 39 H -2.0065 1.6305 2.4641 H 1 UNL1 0.3256 40 H -0.3000 3.1285 -1.7452 H 1 UNL1 0.3372 41 H -5.1056 2.4272 -0.9717 H 1 UNL1 0.3339 42 H -2.2345 1.3014 -1.2210 H 1 UNL1 0.1835 43 H 0.2888 0.2268 1.3461 H 1 UNL1 0.2318 44 H -1.1319 -1.8848 0.7392 H 1 UNL1 0.1585 45 H -2.1615 2.8393 0.5708 H 1 UNL1 0.1417 46 H -3.6558 -0.3900 -1.7799 H 1 UNL1 0.1819 47 H 0.3160 -0.6320 -2.4781 H 1 UNL1 0.1530 48 H -1.0283 0.5344 -2.6954 H 1 UNL1 0.1436 49 H 0.4327 3.1150 0.9738 H 1 UNL1 0.1852 50 H -2.8269 -2.9901 -0.4867 H 1 UNL1 0.1622 51 H -2.3714 -2.2834 -2.0311 H 1 UNL1 0.1659 52 H 2.4913 -0.6517 -0.3493 H 1 UNL1 0.1818 53 H -4.1179 1.9624 1.0876 H 1 UNL1 0.1412 54 H -2.0008 -0.5877 1.9907 H 1 UNL1 0.1788 55 H -3.4774 -1.5205 1.7120 H 1 UNL1 0.1626 56 H -3.5692 0.0632 2.4524 H 1 UNL1 0.1509 57 H -6.9126 -1.2305 0.2528 H 1 UNL1 0.1842 58 H -4.8092 -2.9890 -2.1419 H 1 UNL1 0.1682 59 H -6.3538 -3.0044 -1.2892 H 1 UNL1 0.1685 60 H -4.9200 -3.6670 -0.5059 H 1 UNL1 0.1736 61 H 3.8232 3.0759 2.2890 H 1 UNL1 0.1545 62 H 4.0398 3.7314 0.6144 H 1 UNL1 0.1422 63 H 4.6454 2.0843 1.0165 H 1 UNL1 0.1411 64 H 3.7583 -2.5619 -0.0325 H 1 UNL1 0.2000 65 H 4.7587 -2.9359 1.3639 H 1 UNL1 0.1854 66 H 5.3884 -0.6028 1.7261 H 1 UNL1 0.1460 67 H 4.1253 0.0093 0.6559 H 1 UNL1 0.1438 68 H 5.2657 -1.2658 -1.2976 H 1 UNL1 0.1475 69 H 6.5923 -1.6454 -0.1947 H 1 UNL1 0.1380 70 H 6.8806 0.8784 0.2342 H 1 UNL1 0.1267 71 H 5.6046 1.1867 -0.9595 H 1 UNL1 0.1541 72 H 8.2585 -0.2863 -1.5529 H 1 UNL1 0.1397 73 H 7.8664 1.3727 -2.0207 H 1 UNL1 0.1407 74 H 6.9782 0.0242 -2.7338 H 1 UNL1 0.1468 @BOND 1 74 38 1 2 48 20 1 3 47 20 1 4 58 31 1 5 51 22 1 6 73 38 1 7 20 1 1 8 20 12 1 9 1 16 1 10 38 72 1 11 38 37 1 12 46 19 1 13 40 4 1 14 68 36 1 15 59 31 1 16 42 13 1 17 31 26 1 18 31 60 1 19 9 28 2 20 8 27 2 21 2 28 1 22 2 17 1 23 41 6 1 24 71 37 1 25 22 19 1 26 22 50 1 27 22 17 1 28 6 24 1 29 4 21 1 30 19 26 1 31 19 15 1 32 28 23 1 33 37 36 1 34 37 70 1 35 12 17 1 36 12 13 1 37 12 14 1 38 26 30 2 39 16 27 1 40 16 21 1 41 16 14 1 42 36 69 1 43 36 35 1 44 17 44 1 45 52 23 1 46 27 7 1 47 13 15 1 48 13 18 1 49 64 34 1 50 30 57 1 51 30 29 1 52 23 14 1 53 23 5 1 54 21 18 1 55 21 49 1 56 14 43 1 57 15 24 1 58 15 25 1 59 24 29 1 60 24 53 1 61 45 18 1 62 18 3 1 63 62 33 1 64 29 10 2 65 67 35 1 66 35 34 1 67 35 66 1 68 34 65 1 69 34 32 1 70 7 33 1 71 63 33 1 72 33 61 1 73 5 32 1 74 25 55 1 75 25 54 1 76 25 56 1 77 32 11 2 78 3 39 1