@MOLECULE (1alpha,3alpha,6alpha,14alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol 76 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 1.4241 -0.3836 -1.5590 N.3 1 UNL1 -0.4495 2 C 0.3855 -0.8030 0.6674 C.3 1 UNL1 -0.0116 3 C -0.9744 -0.7611 1.4249 C.3 1 UNL1 -0.1167 4 C 1.4212 0.2346 1.2241 C.3 1 UNL1 -0.1748 5 C -1.6668 0.6212 1.4839 C.3 1 UNL1 -0.2328 6 C -1.5794 1.3651 0.1303 C.3 1 UNL1 0.2555 7 C 0.2045 -0.2122 -0.7589 C.3 1 UNL1 0.0609 8 C -0.1431 1.2706 -0.3932 C.3 1 UNL1 -0.2543 9 C 0.8203 1.6090 0.7792 C.3 1 UNL1 0.1158 10 C 2.7848 -0.0251 0.5548 C.3 1 UNL1 -0.0432 11 C -3.3648 -0.8408 0.7580 C.3 1 UNL1 0.2087 12 C -3.1420 0.2951 1.7865 C.3 1 UNL1 0.0990 13 C 0.8764 -2.2720 0.7393 C.3 1 UNL1 0.1207 14 C -2.6714 0.9988 -0.9251 C.3 1 UNL1 0.0553 15 C -3.5786 -0.2224 -0.6430 C.3 1 UNL1 0.0342 16 C 3.2388 -1.4715 0.8984 C.3 1 UNL1 0.1548 17 C 3.8660 0.9251 1.1236 C.3 1 UNL1 -0.0724 18 C 1.2280 0.0865 -2.9527 C.3 1 UNL1 -0.0847 19 C 1.4589 3.8297 0.2897 C.3 1 UNL1 -0.2007 20 C 0.0008 -4.3767 0.0442 C.3 1 UNL1 -0.2008 21 C 2.2933 -0.5442 -3.8596 C.3 1 UNL1 -0.4447 22 C -5.5331 0.4018 -1.8617 C.3 1 UNL1 -0.1731 23 C 6.0793 1.5832 0.5886 C.3 1 UNL1 -0.1928 24 H -2.5940 2.8487 0.9581 H 1 UNL1 0.3517 25 H -5.2791 -1.2995 0.8687 H 1 UNL1 0.3344 26 H -4.5658 1.3455 0.8797 H 1 UNL1 0.3500 27 H -1.4383 1.3521 -2.4489 H 1 UNL1 0.3283 28 H 4.9972 -0.9520 0.1386 H 1 UNL1 0.3444 29 O -1.7843 2.7452 0.4020 O.3 1 UNL1 -0.6020 30 O -4.4125 -1.6917 1.1198 O.3 1 UNL1 -0.5440 31 O -3.9143 1.4578 1.6039 O.3 1 UNL1 -0.5936 32 O -2.1269 0.7034 -2.1960 O.3 1 UNL1 -0.5711 33 O 4.5300 -1.7713 0.4090 O.3 1 UNL1 -0.5891 34 O 1.8402 2.4636 0.3067 O.3 1 UNL1 -0.4052 35 O 0.0087 -2.9766 -0.1436 O.3 1 UNL1 -0.3841 36 O -4.9261 0.2449 -0.5920 O.3 1 UNL1 -0.4612 37 O 4.9299 0.8730 0.1714 O.3 1 UNL1 -0.4065 38 C -2.0680 -1.6724 0.8073 C.3 1 UNL1 -0.3105 39 C 2.3107 -2.5048 0.2771 C.3 1 UNL1 -0.3702 40 C 2.6666 0.1832 -0.9747 C.3 1 UNL1 -0.1056 41 H -0.7780 -1.0928 2.4723 H 1 UNL1 0.1415 42 H 1.5074 0.1818 2.3224 H 1 UNL1 0.1397 43 H -1.2397 1.2601 2.2853 H 1 UNL1 0.1667 44 H -0.6258 -0.7257 -1.3030 H 1 UNL1 0.1728 45 H 0.0287 1.9589 -1.2404 H 1 UNL1 0.1603 46 H 0.3163 2.1127 1.6304 H 1 UNL1 0.1345 47 H -3.3354 -0.0216 2.8292 H 1 UNL1 0.1528 48 H 0.7392 -2.6549 1.7774 H 1 UNL1 0.1085 49 H -1.7995 -2.0324 -0.2042 H 1 UNL1 0.1873 50 H -2.2189 -2.5873 1.4062 H 1 UNL1 0.1683 51 H -3.3179 1.9075 -1.0640 H 1 UNL1 0.1538 52 H -3.4655 -0.9894 -1.4426 H 1 UNL1 0.1660 53 H 3.5145 -0.3428 -1.4767 H 1 UNL1 0.1571 54 H 2.7827 1.2657 -1.2104 H 1 UNL1 0.1480 55 H 3.3120 -1.6026 2.0036 H 1 UNL1 0.1123 56 H 2.6585 -3.5231 0.5234 H 1 UNL1 0.1498 57 H 2.3590 -2.4440 -0.8362 H 1 UNL1 0.2055 58 H 3.5309 1.9730 1.2128 H 1 UNL1 0.1553 59 H 4.2279 0.5832 2.1085 H 1 UNL1 0.1178 60 H 0.2195 -0.2454 -3.2926 H 1 UNL1 0.1409 61 H 1.2595 1.1934 -3.0399 H 1 UNL1 0.1064 62 H 1.4763 4.2317 1.3072 H 1 UNL1 0.1211 63 H 2.2345 4.2969 -0.3275 H 1 UNL1 0.1396 64 H 0.4685 3.9734 -0.1595 H 1 UNL1 0.1435 65 H -0.7479 -4.7149 -0.6837 H 1 UNL1 0.1421 66 H 0.9758 -4.8122 -0.1944 H 1 UNL1 0.1248 67 H -0.3069 -4.6408 1.0596 H 1 UNL1 0.1138 68 H 2.4083 -1.6131 -3.6299 H 1 UNL1 0.1632 69 H 2.0155 -0.4530 -4.9133 H 1 UNL1 0.1390 70 H 3.2732 -0.0755 -3.7243 H 1 UNL1 0.1440 71 H -6.4755 0.9133 -1.6317 H 1 UNL1 0.1422 72 H -4.9118 1.0113 -2.5284 H 1 UNL1 0.1397 73 H -5.7239 -0.5822 -2.3040 H 1 UNL1 0.1300 74 H 6.4882 1.1659 1.5137 H 1 UNL1 0.1217 75 H 6.7797 1.4327 -0.2434 H 1 UNL1 0.1468 76 H 5.8531 2.6479 0.7056 H 1 UNL1 0.1246 @BOND 1 69 21 1 2 21 70 1 3 21 68 1 4 21 18 1 5 60 18 1 6 61 18 1 7 18 1 1 8 72 22 1 9 27 32 1 10 73 22 1 11 32 14 1 12 22 71 1 13 22 36 1 14 1 40 1 15 1 7 1 16 53 40 1 17 52 15 1 18 44 7 1 19 45 8 1 20 54 40 1 21 51 14 1 22 40 10 1 23 14 15 1 24 14 6 1 25 57 39 1 26 7 8 1 27 7 2 1 28 65 20 1 29 15 36 1 30 15 11 1 31 8 6 1 32 8 9 1 33 63 19 1 34 75 23 1 35 49 38 1 36 66 20 1 37 64 19 1 38 35 20 1 39 35 13 1 40 20 67 1 41 6 29 1 42 6 5 1 43 28 33 1 44 37 23 1 45 37 17 1 46 39 56 1 47 39 13 1 48 39 16 1 49 19 34 1 50 19 62 1 51 34 9 1 52 29 24 1 53 33 16 1 54 10 16 1 55 10 17 1 56 10 4 1 57 23 76 1 58 23 74 1 59 2 13 1 60 2 4 1 61 2 3 1 62 13 48 1 63 11 38 1 64 11 30 1 65 11 12 1 66 9 4 1 67 9 46 1 68 38 50 1 69 38 3 1 70 25 30 1 71 26 31 1 72 16 55 1 73 17 58 1 74 17 59 1 75 4 42 1 76 3 5 1 77 3 41 1 78 5 12 1 79 5 43 1 80 31 12 1 81 12 47 1