@MOLECULE (1alpha,6beta,14alpha,16beta)-20-ethyl-6,14,16-trimethoxy-4-(methoxymethyl)aconitane-1,7,8-triol 74 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.0390 -0.5715 0.9888 C.3 1 UNL1 0.1587 2 C -1.4981 -0.9084 0.6075 C.3 1 UNL1 0.2860 3 C 0.5205 0.4597 -1.0885 C.3 1 UNL1 -0.0379 4 C 0.3283 0.8390 0.4083 C.3 1 UNL1 0.0130 5 C -1.5834 -1.1125 -0.9145 C.3 1 UNL1 -0.2127 6 C 1.5228 -0.7178 -0.9097 C.3 1 UNL1 -0.1706 7 C -0.8060 -0.0369 -1.7208 C.3 1 UNL1 -0.1210 8 C 2.9020 -0.1294 -0.5707 C.3 1 UNL1 0.0197 9 C 1.0132 -1.5126 0.3330 C.3 1 UNL1 0.0539 10 C -3.0461 -0.8943 -1.3592 C.3 1 UNL1 0.1103 11 C -3.1492 0.6412 -1.2493 C.3 1 UNL1 -0.1897 12 C -3.0944 1.1216 0.2131 C.3 1 UNL1 0.1348 13 C 1.0301 1.6473 -1.9527 C.3 1 UNL1 0.1806 14 C 3.9223 -1.2745 -0.3641 C.3 1 UNL1 -0.0833 15 C 1.3980 1.8894 2.3384 C.3 1 UNL1 -0.0750 16 C -5.2339 -1.4713 -0.6424 C.3 1 UNL1 -0.1884 17 C 0.4661 -3.7833 0.7333 C.3 1 UNL1 -0.1870 18 C -4.6489 2.1909 1.6657 C.3 1 UNL1 -0.1933 19 C 6.1553 -1.5269 0.3515 C.3 1 UNL1 -0.1999 20 C 2.2592 3.1342 2.5901 C.3 1 UNL1 -0.4520 21 H -0.3978 -1.2685 2.7885 H 1 UNL1 0.3408 22 H -2.6159 -2.5035 0.9472 H 1 UNL1 0.3505 23 H 0.6914 3.0506 -0.6051 H 1 UNL1 0.3431 24 O 0.1270 -0.5414 2.3789 O.3 1 UNL1 -0.5636 25 O -1.7577 -2.1439 1.2606 O.3 1 UNL1 -0.6076 26 O 0.3892 2.8358 -1.5195 O.3 1 UNL1 -0.5922 27 O 0.5145 -2.7164 -0.1974 O.3 1 UNL1 -0.3870 28 O -3.8415 -1.6655 -0.4867 O.3 1 UNL1 -0.4263 29 O -4.4635 1.3654 0.5348 O.3 1 UNL1 -0.4195 30 O 5.1111 -0.6187 0.0600 O.3 1 UNL1 -0.3801 31 C -2.5193 0.0913 1.1941 C.3 1 UNL1 -0.3896 32 C -1.8557 1.0844 -1.9673 C.3 1 UNL1 -0.3026 33 C 3.3947 0.7048 -1.7622 C.3 1 UNL1 -0.2802 34 C 2.5376 1.9454 -1.9376 C.3 1 UNL1 -0.3225 35 C 2.8095 0.6992 0.7413 C.3 1 UNL1 -0.1140 36 N 1.5520 1.4792 0.9168 N.3 1 UNL1 -0.4533 37 H -0.5073 1.5615 0.5524 H 1 UNL1 0.1561 38 H -1.2336 -2.1388 -1.1653 H 1 UNL1 0.1879 39 H 1.5619 -1.3689 -1.8026 H 1 UNL1 0.1608 40 H -0.5367 -0.4904 -2.7061 H 1 UNL1 0.1407 41 H 1.8086 -1.7339 1.0748 H 1 UNL1 0.1364 42 H -3.2398 -1.2453 -2.3931 H 1 UNL1 0.1186 43 H -4.0589 1.0414 -1.7365 H 1 UNL1 0.1549 44 H -3.3770 -0.4988 1.5968 H 1 UNL1 0.1854 45 H -2.0793 0.5965 2.0736 H 1 UNL1 0.1552 46 H -1.5159 2.0720 -1.6069 H 1 UNL1 0.1840 47 H -2.0306 1.2189 -3.0458 H 1 UNL1 0.1398 48 H 2.9868 0.0230 1.6077 H 1 UNL1 0.1296 49 H 3.6399 1.4421 0.7553 H 1 UNL1 0.1530 50 H -2.5435 2.0881 0.2821 H 1 UNL1 0.1190 51 H 0.6682 1.5422 -3.0009 H 1 UNL1 0.1307 52 H 4.4544 0.9946 -1.6056 H 1 UNL1 0.1544 53 H 3.3869 0.0922 -2.6832 H 1 UNL1 0.1364 54 H 2.8126 2.4845 -2.8624 H 1 UNL1 0.1381 55 H 2.7501 2.6610 -1.1118 H 1 UNL1 0.1658 56 H 3.6030 -1.9943 0.4086 H 1 UNL1 0.1225 57 H 4.1127 -1.8206 -1.3034 H 1 UNL1 0.1230 58 H 1.6722 1.0770 3.0478 H 1 UNL1 0.1356 59 H 0.3309 2.1211 2.5441 H 1 UNL1 0.1371 60 H -5.6658 -2.2154 0.0368 H 1 UNL1 0.1380 61 H -5.5162 -0.4588 -0.3276 H 1 UNL1 0.1476 62 H -5.5455 -1.6635 -1.6726 H 1 UNL1 0.1172 63 H 1.4782 -4.1440 0.9372 H 1 UNL1 0.1097 64 H -0.0444 -3.4957 1.6588 H 1 UNL1 0.1422 65 H -0.1225 -4.5434 0.2065 H 1 UNL1 0.1405 66 H -4.2157 1.7388 2.5634 H 1 UNL1 0.1237 67 H -4.2336 3.1887 1.4899 H 1 UNL1 0.1212 68 H -5.7401 2.2458 1.7596 H 1 UNL1 0.1375 69 H 5.8858 -2.1787 1.1886 H 1 UNL1 0.1215 70 H 6.4250 -2.1156 -0.5301 H 1 UNL1 0.1184 71 H 6.9854 -0.8681 0.6353 H 1 UNL1 0.1428 72 H 2.0327 3.9226 1.8631 H 1 UNL1 0.1498 73 H 2.0826 3.5337 3.5929 H 1 UNL1 0.1384 74 H 3.3272 2.9103 2.5005 H 1 UNL1 0.1437 @BOND 1 47 32 1 2 51 13 1 3 54 34 1 4 40 7 1 5 53 33 1 6 42 10 1 7 32 7 1 8 32 46 1 9 32 11 1 10 13 34 1 11 13 26 1 12 13 3 1 13 34 33 1 14 34 55 1 15 39 6 1 16 33 52 1 17 33 8 1 18 43 11 1 19 7 3 1 20 7 5 1 21 62 16 1 22 26 23 1 23 10 11 1 24 10 5 1 25 10 28 1 26 57 14 1 27 11 12 1 28 38 5 1 29 3 6 1 30 3 4 1 31 5 2 1 32 6 8 1 33 6 9 1 34 16 28 1 35 16 61 1 36 16 60 1 37 8 14 1 38 8 35 1 39 70 19 1 40 14 30 1 41 14 56 1 42 27 9 1 43 27 17 1 44 30 19 1 45 65 17 1 46 12 50 1 47 12 29 1 48 12 31 1 49 9 1 1 50 9 41 1 51 19 71 1 52 19 69 1 53 4 37 1 54 4 36 1 55 4 1 1 56 29 18 1 57 2 1 1 58 2 31 1 59 2 25 1 60 17 63 1 61 17 64 1 62 35 49 1 63 35 36 1 64 35 48 1 65 36 15 1 66 22 25 1 67 1 24 1 68 31 44 1 69 31 45 1 70 67 18 1 71 18 68 1 72 18 66 1 73 72 20 1 74 15 59 1 75 15 20 1 76 15 58 1 77 24 21 1 78 74 20 1 79 20 73 1