@MOLECULE (1alpha,3alpha,6alpha,14beta,15alpha,16beta,17s)-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate 85 91 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2496 -1.9122 0.4647 O.3 1 UNL11 -0.6337 2 O -3.9158 -0.2339 -1.3011 O.3 1 UNL11 -0.3776 3 O 0.9039 2.5246 0.5253 O.3 1 UNL11 -0.4069 4 O 3.0417 -0.8916 0.0948 O.3 1 UNL11 -0.4460 5 O 2.3584 -2.8854 1.8621 O.3 1 UNL11 -0.5522 6 O 0.6687 -3.4524 -2.0615 O.3 1 UNL11 -0.5322 7 O -0.1351 -4.1314 1.4078 O.3 1 UNL11 -0.3844 8 O -2.9944 3.9399 0.8477 O.3 1 UNL11 -0.5811 9 O -4.7387 1.0508 2.0621 O.3 1 UNL11 -0.3954 10 O 3.5347 -0.3432 -2.0332 O.2 1 UNL11 -0.4874 11 N -2.0910 1.4744 -2.0831 N.3 1 UNL11 -0.4399 12 C -0.7858 0.7610 0.0014 C.3 1 UNL11 -0.0504 13 C -2.2594 0.3694 0.4441 C.3 1 UNL11 -0.1206 14 C 0.4811 -0.0780 0.3966 C.3 1 UNL11 -0.0961 15 C -1.0576 0.5725 -1.5402 C.3 1 UNL11 0.0486 16 C -1.5934 -0.9266 -1.5374 C.3 1 UNL11 -0.1973 17 C 0.7659 -1.0257 -0.7811 C.3 1 UNL11 -0.2490 18 C -0.5657 -1.8477 -0.7911 C.3 1 UNL11 0.3031 19 C -2.8009 -0.7240 -0.5769 C.3 1 UNL11 0.1345 20 C -3.1224 1.6304 0.3331 C.3 1 UNL11 -0.0370 21 C -0.4791 2.2498 0.3323 C.3 1 UNL11 0.0973 22 C 0.6991 -1.0940 1.5941 C.3 1 UNL11 -0.2746 23 C 1.4191 -2.3662 0.9706 C.3 1 UNL11 0.2619 24 C 2.0187 -1.7866 -0.3365 C.3 1 UNL11 0.0541 25 C -0.1578 -3.3346 -0.9345 C.3 1 UNL11 0.0354 26 C -3.0442 2.1453 -1.1416 C.3 1 UNL11 -0.1007 27 C -2.6451 2.6755 1.3912 C.3 1 UNL11 0.1348 28 C 0.7015 -3.6490 0.3791 C.3 1 UNL11 0.0175 29 C -1.1395 2.6213 1.6565 C.3 1 UNL11 -0.3697 30 C -4.6130 1.3943 0.6922 C.3 1 UNL11 -0.0636 31 C -1.5008 2.4732 -3.0024 C.3 1 UNL11 -0.2713 32 C -4.6017 -1.2418 -2.0187 C.3 1 UNL11 -0.2036 33 C 1.5674 2.9633 -0.6459 C.3 1 UNL11 -0.2043 34 C 3.6883 -0.1665 -0.8532 C.2 1 UNL11 0.6133 35 C -0.4493 -5.5082 1.3202 C.3 1 UNL11 -0.1969 36 C -4.9144 -0.3283 2.3156 C.3 1 UNL11 -0.1955 37 C 4.5642 0.8244 -0.1978 C.ar 1 UNL11 -0.1436 38 C 5.7852 1.1391 -0.7950 C.ar 1 UNL11 -0.0893 39 C 4.1593 1.4534 0.9798 C.ar 1 UNL11 -0.0812 40 C 6.6109 2.0912 -0.2024 C.ar 1 UNL11 -0.1740 41 C 4.9872 2.4096 1.5635 C.ar 1 UNL11 -0.1726 42 C 6.2113 2.7243 0.9748 C.ar 1 UNL11 -0.1065 43 H -2.2556 -0.0445 1.4667 H 1 UNL11 0.1570 44 H 1.3260 0.6475 0.5092 H 1 UNL11 0.1708 45 H -0.1432 0.6721 -2.1640 H 1 UNL11 0.1348 46 H -1.8556 -1.2805 -2.5363 H 1 UNL11 0.1571 47 H 0.9718 -0.5734 -1.7709 H 1 UNL11 0.1791 48 H -3.1476 -1.6357 -0.0514 H 1 UNL11 0.1276 49 H -0.8457 2.9315 -0.4685 H 1 UNL11 0.1391 50 H -0.2100 -1.3303 2.1530 H 1 UNL11 0.1634 51 H 1.3853 -0.6471 2.3312 H 1 UNL11 0.1400 52 H 2.4554 -2.4880 -1.0661 H 1 UNL11 0.1672 53 H -1.0271 -4.0095 -1.0125 H 1 UNL11 0.1278 54 H -2.8802 3.2456 -1.1331 H 1 UNL11 0.1465 55 H -4.0394 1.9896 -1.6281 H 1 UNL11 0.1546 56 H -3.2057 2.5556 2.3493 H 1 UNL11 0.1437 57 H 1.4894 -4.3917 0.1363 H 1 UNL11 0.1430 58 H -0.7572 3.5899 2.0247 H 1 UNL11 0.1580 59 H -0.8937 1.8823 2.4409 H 1 UNL11 0.1644 60 H -5.1678 2.3534 0.6331 H 1 UNL11 0.1432 61 H -5.1129 0.6596 0.0445 H 1 UNL11 0.1488 62 H -1.1171 -2.6955 1.0219 H 1 UNL11 0.3495 63 H -0.9908 1.9430 -3.8244 H 1 UNL11 0.1441 64 H -0.7908 3.1717 -2.5361 H 1 UNL11 0.1142 65 H -2.3141 3.0598 -3.4615 H 1 UNL11 0.1436 66 H 3.0945 -2.2466 1.9907 H 1 UNL11 0.3338 67 H 0.7115 -4.3766 -2.3759 H 1 UNL11 0.3147 68 H -2.7899 4.6546 1.4762 H 1 UNL11 0.3158 69 H -4.9968 -2.0094 -1.3477 H 1 UNL11 0.1102 70 H -5.4182 -0.6879 -2.4969 H 1 UNL11 0.1389 71 H -3.9594 -1.6869 -2.7847 H 1 UNL11 0.1221 72 H 2.5974 3.1282 -0.3042 H 1 UNL11 0.1450 73 H 1.1390 3.9032 -1.0071 H 1 UNL11 0.1224 74 H 1.5427 2.1963 -1.4264 H 1 UNL11 0.1283 75 H -1.0213 -5.7331 0.4169 H 1 UNL11 0.1163 76 H 0.4606 -6.1156 1.3756 H 1 UNL11 0.1321 77 H -1.0627 -5.6729 2.2166 H 1 UNL11 0.1504 78 H -5.8563 -0.6806 1.8852 H 1 UNL11 0.1146 79 H -4.0743 -0.9192 1.9382 H 1 UNL11 0.1296 80 H -4.9523 -0.3748 3.4108 H 1 UNL11 0.1372 81 H 6.0840 0.6438 -1.7205 H 1 UNL11 0.1658 82 H 3.1957 1.2061 1.4365 H 1 UNL11 0.1800 83 H 7.5665 2.3421 -0.6580 H 1 UNL11 0.1534 84 H 4.6752 2.9106 2.4784 H 1 UNL11 0.1583 85 H 6.8595 3.4679 1.4360 H 1 UNL11 0.1475 @BOND 1 1 18 1 2 1 62 1 3 2 19 1 4 2 32 1 5 3 21 1 6 3 33 1 7 4 24 1 8 4 34 1 9 5 23 1 10 5 66 1 11 6 25 1 12 6 67 1 13 7 28 1 14 7 35 1 15 8 27 1 16 8 68 1 17 9 30 1 18 9 36 1 19 10 34 2 20 11 15 1 21 11 26 1 22 11 31 1 23 12 13 1 24 13 19 1 25 13 43 1 26 14 12 1 27 14 22 1 28 14 44 1 29 15 12 1 30 15 45 1 31 16 15 1 32 16 46 1 33 17 14 1 34 17 18 1 35 17 47 1 36 18 16 1 37 19 16 1 38 19 48 1 39 20 13 1 40 20 26 1 41 20 30 1 42 21 12 1 43 21 29 1 44 21 49 1 45 22 23 1 46 22 50 1 47 22 51 1 48 23 24 1 49 24 17 1 50 24 52 1 51 25 18 1 52 25 28 1 53 25 53 1 54 26 54 1 55 26 55 1 56 27 20 1 57 27 29 1 58 27 56 1 59 28 23 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 63 1 66 31 64 1 67 31 65 1 68 32 69 1 69 32 70 1 70 32 71 1 71 33 72 1 72 33 73 1 73 33 74 1 74 34 37 1 75 35 75 1 76 35 76 1 77 35 77 1 78 36 78 1 79 36 79 1 80 36 80 1 81 37 38 ar 82 37 39 ar 83 38 40 ar 84 38 81 1 85 39 41 ar 86 39 82 1 87 40 42 ar 88 40 83 1 89 41 42 ar 90 41 84 1 91 42 85 1