@MOLECULE (1alpha,3alpha,6alpha,9alpha,10alpha,13alpha,14alpha,15alpha,16beta)-8-acetoxy-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate 93 99 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7886 0.8036 0.2289 C.3 1 UNL1 -0.0088 2 C -2.1016 0.1182 0.7621 C.3 1 UNL1 -0.1470 3 C 0.6895 0.2153 0.3721 C.3 1 UNL1 -0.1093 4 C -1.1729 0.6581 -1.2877 C.3 1 UNL1 0.0872 5 C -1.3762 -0.9554 -1.3326 C.3 1 UNL1 -0.2586 6 C 0.9996 -0.5899 -0.8954 C.3 1 UNL1 -0.2055 7 C -0.1118 -1.6905 -0.8182 C.3 1 UNL1 0.2711 8 C -2.4827 -1.0389 -0.2619 C.3 1 UNL1 0.1098 9 C -3.2421 1.1558 0.7321 C.3 1 UNL1 -0.0586 10 C -0.5544 2.2533 0.7551 C.3 1 UNL1 0.1073 11 C 2.1735 -1.8133 0.6408 C.3 1 UNL1 0.2433 12 C 2.4572 -1.0501 -0.6710 C.3 1 UNL1 0.0854 13 C 0.6084 -3.0072 -1.1652 C.3 1 UNL1 0.0522 14 C -2.8690 2.3716 1.6194 C.3 1 UNL1 0.1513 15 C 1.6724 -3.1838 0.0085 C.3 1 UNL1 0.0059 16 C 6.5168 1.4301 -0.0518 C.ar 1 UNL1 -0.0828 17 C 4.3402 2.4766 0.1779 C.ar 1 UNL1 -0.0830 18 C 7.1211 2.5820 0.4464 C.ar 1 UNL1 -0.1764 19 C 4.9505 3.6254 0.6756 C.ar 1 UNL1 -0.1830 20 C 6.3377 3.6765 0.8109 C.ar 1 UNL1 -0.1070 21 C -4.5277 0.5340 1.3280 C.3 1 UNL1 -0.0692 22 C -2.7792 1.1951 -3.0355 C.3 1 UNL1 -0.0784 23 C -4.3064 -1.9603 -1.4634 C.3 1 UNL1 -0.2077 24 C -3.5025 2.4239 -3.6047 C.3 1 UNL1 -0.4496 25 C 0.9367 4.0071 0.1283 C.3 1 UNL1 -0.2045 26 C 1.1826 -5.3363 0.8816 C.3 1 UNL1 -0.1986 27 C -1.1576 -3.1023 2.4956 C.3 1 UNL1 -0.5056 28 C -6.8248 1.0868 1.5054 C.3 1 UNL1 -0.1955 29 H 3.1709 -2.7258 2.0609 H 1 UNL1 0.3263 30 H 1.4941 -3.6311 -2.8254 H 1 UNL1 0.3223 31 H -4.7707 2.9131 1.4385 H 1 UNL1 0.3457 32 C 5.1278 1.3822 -0.1807 C.ar 1 UNL1 -0.1358 33 O -1.4123 -4.0264 0.2843 O.2 1 UNL1 -0.5766 34 O 5.0688 -0.7379 -1.3135 O.2 1 UNL1 -0.4944 35 O 3.3484 -2.0804 1.3450 O.3 1 UNL1 -0.5497 36 O 1.3019 -2.7873 -2.3716 O.3 1 UNL1 -0.5492 37 O -3.9369 3.2767 1.8066 O.3 1 UNL1 -0.5915 38 C -1.0110 -3.1445 1.0061 C.2 1 UNL1 0.6879 39 C 4.5193 0.1395 -0.6995 C.2 1 UNL1 0.6160 40 O -0.4581 -1.9815 0.5809 O.3 1 UNL1 -0.4785 41 O -3.7272 -0.7932 -0.9049 O.3 1 UNL1 -0.3954 42 O 0.2879 2.8125 -0.2544 O.3 1 UNL1 -0.3763 43 O 3.1964 0.1311 -0.3957 O.3 1 UNL1 -0.4157 44 O 1.1751 -3.9321 1.0896 O.3 1 UNL1 -0.4067 45 O -5.5899 1.3791 0.8810 O.3 1 UNL1 -0.4006 46 C 1.3050 -0.7586 1.4528 C.3 1 UNL1 -0.2804 47 C -1.7524 3.1651 0.9575 C.3 1 UNL1 -0.3761 48 C -3.4812 1.6165 -0.7303 C.3 1 UNL1 -0.0912 49 N -2.3212 1.4928 -1.6541 N.3 1 UNL1 -0.4556 50 H -1.9467 -0.3013 1.7671 H 1 UNL1 0.1400 51 H 1.3718 1.1091 0.3907 H 1 UNL1 0.1752 52 H -0.3621 0.9953 -1.9779 H 1 UNL1 0.1570 53 H -1.6835 -1.2969 -2.3260 H 1 UNL1 0.1609 54 H 0.9656 -0.0538 -1.8651 H 1 UNL1 0.1802 55 H -2.6313 -1.9942 0.2590 H 1 UNL1 0.1246 56 H 0.0119 2.1866 1.7180 H 1 UNL1 0.1144 57 H 2.0084 -0.1948 2.0908 H 1 UNL1 0.1497 58 H 0.5777 -1.2059 2.1293 H 1 UNL1 0.1511 59 H 2.9357 -1.6132 -1.4933 H 1 UNL1 0.1803 60 H -0.0513 -3.8867 -1.2758 H 1 UNL1 0.1645 61 H -4.3874 1.1065 -1.1381 H 1 UNL1 0.1555 62 H -3.7451 2.7030 -0.7387 H 1 UNL1 0.1487 63 H -2.5924 2.0457 2.6481 H 1 UNL1 0.1189 64 H 2.5723 -3.6878 -0.4144 H 1 UNL1 0.1414 65 H -1.4966 4.0471 1.5721 H 1 UNL1 0.1532 66 H -2.0836 3.5843 -0.0185 H 1 UNL1 0.1919 67 H -4.7257 -0.4861 0.9571 H 1 UNL1 0.1450 68 H -4.4941 0.5207 2.4310 H 1 UNL1 0.1184 69 H -3.4411 0.3025 -3.0774 H 1 UNL1 0.1224 70 H -1.8901 0.9718 -3.6652 H 1 UNL1 0.1304 71 H -4.5979 -2.6647 -0.6781 H 1 UNL1 0.1234 72 H -5.1934 -1.5703 -1.9772 H 1 UNL1 0.1434 73 H -3.6319 -2.4428 -2.1773 H 1 UNL1 0.1285 74 H -4.4806 2.5723 -3.1366 H 1 UNL1 0.1428 75 H -2.9145 3.3338 -3.4226 H 1 UNL1 0.1612 76 H -3.6541 2.3249 -4.6827 H 1 UNL1 0.1371 77 H 1.4994 3.8840 1.0577 H 1 UNL1 0.1127 78 H 1.6140 4.1964 -0.7147 H 1 UNL1 0.1420 79 H 0.2184 4.8283 0.2166 H 1 UNL1 0.1241 80 H 0.4610 -5.6149 0.1044 H 1 UNL1 0.1429 81 H 2.1882 -5.6928 0.6421 H 1 UNL1 0.1259 82 H 0.8530 -5.7315 1.8500 H 1 UNL1 0.1436 83 H -1.4512 -2.1096 2.8645 H 1 UNL1 0.1800 84 H -1.9085 -3.8341 2.8277 H 1 UNL1 0.1768 85 H -0.2012 -3.3647 2.9786 H 1 UNL1 0.1897 86 H -6.7780 1.2896 2.5796 H 1 UNL1 0.1224 87 H -7.5215 1.7784 1.0142 H 1 UNL1 0.1471 88 H -7.1231 0.0515 1.3147 H 1 UNL1 0.1236 89 H 7.1189 0.5660 -0.3431 H 1 UNL1 0.1713 90 H 3.2522 2.4318 0.0674 H 1 UNL1 0.1789 91 H 8.2032 2.6268 0.5504 H 1 UNL1 0.1539 92 H 4.3452 4.4834 0.9587 H 1 UNL1 0.1510 93 H 6.8114 4.5753 1.2024 H 1 UNL1 0.1452 @BOND 1 76 24 1 2 70 22 1 3 24 75 1 4 24 74 1 5 24 22 1 6 69 22 1 7 22 49 1 8 30 36 1 9 36 13 1 10 53 5 1 11 73 23 1 12 52 4 1 13 72 23 1 14 54 6 1 15 49 4 1 16 49 48 1 17 59 12 1 18 23 41 1 19 23 71 1 20 5 4 1 21 5 7 1 22 5 8 1 23 34 39 2 24 4 1 1 25 60 13 1 26 13 7 1 27 13 15 1 28 61 48 1 29 41 8 1 30 6 7 1 31 6 12 1 32 6 3 1 33 7 40 1 34 62 48 1 35 48 9 1 36 78 25 1 37 39 43 1 38 39 32 1 39 12 43 1 40 12 11 1 41 64 15 1 42 89 16 1 43 8 55 1 44 8 2 1 45 42 25 1 46 42 10 1 47 32 16 ar 48 32 17 ar 49 16 18 ar 50 66 47 1 51 15 11 1 52 15 44 1 53 90 17 1 54 80 26 1 55 25 79 1 56 25 77 1 57 17 19 ar 58 1 3 1 59 1 10 1 60 1 2 1 61 33 38 2 62 3 51 1 63 3 46 1 64 18 91 1 65 18 20 ar 66 40 38 1 67 11 35 1 68 11 46 1 69 81 26 1 70 19 20 ar 71 19 92 1 72 9 2 1 73 9 21 1 74 9 14 1 75 10 47 1 76 10 56 1 77 2 50 1 78 20 93 1 79 45 21 1 80 45 28 1 81 26 44 1 82 26 82 1 83 67 21 1 84 47 65 1 85 47 14 1 86 38 27 1 87 87 28 1 88 88 28 1 89 21 68 1 90 35 29 1 91 31 37 1 92 46 57 1 93 46 58 1 94 28 86 1 95 14 37 1 96 14 63 1 97 27 84 1 98 27 83 1 99 27 85 1