@MOLECULE (1alpha,5xi,6alpha,9xi,10alpha,13xi,15alpha,16beta)-8-acetoxy-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate 45 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.2470 1.7519 -0.3216 O.3 1 UNL1 -0.4356 2 O 1.7232 2.7882 1.5198 O.2 1 UNL1 -0.4706 3 O 1.0914 -6.6351 0.7193 O.3 1 UNL1 -0.2459 4 O -3.0096 -1.1665 1.4433 O.3 1 UNL1 -0.3973 5 O -3.8489 -1.8503 -1.0153 O.2 1 UNL1 -0.3891 6 O -0.6587 1.0076 -2.9783 O.3 1 UNL1 -0.2105 7 O -2.7770 -1.5153 -4.3960 O.2 1 UNL1 -0.1526 8 O 6.8366 2.1020 0.6604 O.2 2 UNL2 -0.5009 9 O 0.1062 3.7976 -0.9917 O.2 1 UNL1 -0.3559 10 O -4.5512 -1.0367 3.0569 O.2 1 UNL1 -0.3528 11 N 2.5779 -2.0008 -0.3338 N.3 1 UNL1 -0.3210 12 C 1.0652 -0.9027 1.4710 C.3 1 UNL1 -0.0500 13 C 3.4852 0.0079 -1.2090 C.3 1 UNL1 -0.1757 14 C -0.3823 -0.8792 1.5877 C.2 1 UNL1 -0.4389 15 C 1.4756 -1.1930 0.0782 C.3 1 UNL1 0.0937 16 C 1.0942 -0.1366 -0.8147 C.2 1 UNL1 -0.1528 17 C -1.0387 -0.2987 0.4755 C.2 1 UNL1 -0.0733 18 C -0.3098 0.3623 -0.6642 C.3 1 UNL1 0.2876 19 C 2.2016 0.3865 -1.4015 C.2 1 UNL1 0.0137 20 C 4.4770 0.7814 -0.4354 C.2 1 UNL1 -0.5092 21 C 2.0403 -0.2675 2.1173 C.3 1 UNL1 0.0714 22 C -1.0380 -1.4029 2.6467 C.3 1 UNL1 0.5626 23 C -2.9324 -1.0788 -0.9647 C.2 1 UNL1 0.4903 24 C -2.5131 -0.3756 0.3459 C.3 1 UNL1 0.1775 25 C -1.0472 0.1862 -1.9421 C.3 1 UNL1 0.0047 26 C 3.6387 -1.4774 -1.0608 C.3 1 UNL1 0.3398 27 C -2.1486 -0.6694 -2.1381 C.2 1 UNL1 -0.4248 28 C 4.0260 0.6825 0.8899 C.2 1 UNL1 0.1099 29 C 3.2232 0.2460 1.7289 C.3 1 UNL1 -0.1686 30 C 5.5199 1.3647 -1.0362 C.3 1 UNL1 0.5833 31 C 2.5394 -3.3188 -0.0723 C.3 1 UNL1 0.2859 32 C -0.0651 2.6665 -1.3454 C.2 1 UNL1 0.3716 33 C 0.6327 2.9358 1.8262 C.2 1 UNL1 0.4682 34 C 1.9726 -4.3861 0.2898 C.1 1 UNL1 -0.4485 35 C 1.5170 -5.5706 0.5306 C.1 1 UNL1 0.4822 36 C -4.0045 -0.4776 2.1607 C.2 1 UNL1 0.6002 37 C -2.4801 -1.1284 -3.3562 C.1 1 UNL1 0.5823 38 C -0.1680 2.1641 -2.7852 C.3 1 UNL1 0.3154 39 C 7.1699 2.8544 1.4553 C.2 2 UNL2 0.5209 40 C -4.1166 0.8721 1.5896 C.ar 1 UNL1 -0.1636 41 C -4.8241 1.9976 1.8844 C.ar 1 UNL1 0.0623 42 C -3.2025 0.9497 0.4626 C.ar 1 UNL1 -0.0191 43 C -4.6984 3.1201 1.1857 C.ar 1 UNL1 -0.0137 44 C -3.1418 2.1367 -0.2003 C.ar 1 UNL1 -0.0006 45 C -3.8671 3.1900 0.1572 C.ar 1 UNL1 0.0476 @BOND 1 7 37 2 2 37 27 2 3 6 38 1 4 6 25 1 5 38 32 1 6 27 25 1 7 27 23 1 8 25 18 1 9 19 13 1 10 19 16 2 11 32 9 2 12 32 1 1 13 13 26 1 14 13 20 1 15 26 11 1 16 30 20 1 17 5 23 2 18 23 24 1 19 16 18 1 20 16 15 1 21 18 1 1 22 18 17 1 23 20 28 2 24 11 31 1 25 11 15 1 26 44 45 ar 27 44 42 ar 28 31 34 1 29 15 12 1 30 45 43 ar 31 34 35 3 32 24 42 1 33 24 17 1 34 24 4 1 35 42 40 ar 36 17 14 2 37 35 3 1 38 8 39 2 39 28 29 1 40 43 41 ar 41 4 36 1 42 12 14 1 43 12 21 1 44 2 33 2 45 14 22 1 46 40 41 ar 47 40 36 1 48 29 21 1 49 36 10 2