@MOLECULE (1alpha,6alpha,14beta,15alpha,16beta,17s)-8,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate 84 90 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2125 1.4793 -0.8992 O.3 1 UNL1111111111 -0.5725 2 O 2.2676 2.4768 -1.2813 O.3 1 UNL1111111111 -0.4085 3 O 2.6430 -2.8636 0.9807 O.3 1 UNL1111111111 -0.3886 4 O -2.8865 -0.2039 0.7615 O.3 1 UNL1111111111 -0.3967 5 O -2.0354 -3.0499 1.5472 O.3 1 UNL1111111111 -0.5463 6 O -0.6808 -1.2480 -2.6205 O.3 1 UNL1111111111 -0.5740 7 O -2.9159 -2.5204 -0.8387 O.3 1 UNL1111111111 -0.3989 8 O 4.4733 2.7564 1.2926 O.3 1 UNL1111111111 -0.3790 9 O -3.1270 1.2749 2.4425 O.2 1 UNL1111111111 -0.5124 10 N 3.1010 -0.8330 -1.6852 N.3 1 UNL1111111111 -0.4190 11 C 2.0740 -0.5954 0.5692 C.3 1 UNL1111111111 -0.0173 12 C 2.5975 0.8806 0.5357 C.3 1 UNL1111111111 -0.1619 13 C 0.7226 -0.7540 1.3183 C.3 1 UNL1111111111 -0.1233 14 C 1.8268 -0.7931 -0.9523 C.3 1 UNL1111111111 0.0706 15 C 0.9310 0.4594 -1.2397 C.3 1 UNL1111111111 -0.2856 16 C -0.4557 0.1381 0.8389 C.3 1 UNL1111111111 -0.1914 17 C -0.4928 0.2630 -0.6993 C.3 1 UNL1111111111 0.2476 18 C 1.5851 1.5996 -0.4072 C.3 1 UNL1111111111 0.1085 19 C 4.0208 0.8831 -0.0561 C.3 1 UNL1111111111 0.0390 20 C 3.0753 -1.5402 1.2819 C.3 1 UNL1111111111 0.1240 21 C 0.1473 -2.1950 1.2238 C.3 1 UNL1111111111 -0.3171 22 C -1.3438 -2.0571 0.8499 C.3 1 UNL1111111111 0.2439 23 C -1.6799 -0.6387 1.3615 C.3 1 UNL1111111111 0.0638 24 C -1.3189 -0.8342 -1.4238 C.3 1 UNL1111111111 0.0607 25 C 3.9784 0.3559 -1.5169 C.3 1 UNL1111111111 -0.1302 26 C -1.5475 -2.1682 -0.6787 C.3 1 UNL1111111111 0.0398 27 C 4.9615 0.0272 0.8166 C.3 1 UNL1111111111 -0.2868 28 C 4.5288 -1.4285 0.8222 C.3 1 UNL1111111111 -0.3276 29 C 4.6318 2.3058 -0.0481 C.3 1 UNL1111111111 -0.0781 30 C 2.8918 -1.1114 -3.1214 C.3 1 UNL1111111111 -0.2696 31 C 1.4590 3.5196 -1.7917 C.3 1 UNL1111111111 -0.1937 32 C 3.0534 -3.8306 1.9252 C.3 1 UNL1111111111 -0.2005 33 C -3.5359 0.8004 1.4104 C.2 1 UNL1111111111 0.6119 34 C -3.1762 -3.2252 -2.0386 C.3 1 UNL1111111111 -0.1891 35 C 4.9305 4.0779 1.4810 C.3 1 UNL1111111111 -0.1997 36 C -4.7791 1.1735 0.7132 C.ar 1 UNL1111111111 -0.1390 37 C -5.5874 2.1432 1.3126 C.ar 1 UNL1111111111 -0.0773 38 C -5.1522 0.5832 -0.4940 C.ar 1 UNL1111111111 -0.0736 39 C -6.7790 2.5201 0.6995 C.ar 1 UNL1111111111 -0.1823 40 C -6.3430 0.9684 -1.1059 C.ar 1 UNL1111111111 -0.1813 41 C -7.1545 1.9328 -0.5093 C.ar 1 UNL1111111111 -0.1040 42 H 2.6004 1.3458 1.5391 H 1 UNL1111111111 0.1614 43 H 0.9091 -0.5071 2.3913 H 1 UNL1111111111 0.1475 44 H 1.2856 -1.7439 -1.1713 H 1 UNL1111111111 0.1641 45 H 0.9388 0.7037 -2.3145 H 1 UNL1111111111 0.1478 46 H -0.4227 1.1552 1.2896 H 1 UNL1111111111 0.1813 47 H 0.8516 2.1887 0.1838 H 1 UNL1111111111 0.1424 48 H 3.0087 -1.3606 2.3808 H 1 UNL1111111111 0.1118 49 H 0.2555 -2.7338 2.1796 H 1 UNL1111111111 0.1683 50 H 0.6764 -2.8210 0.4828 H 1 UNL1111111111 0.1817 51 H -1.7742 -0.6105 2.4684 H 1 UNL1111111111 0.1671 52 H -2.3174 -0.4006 -1.6926 H 1 UNL1111111111 0.1596 53 H 3.6896 1.1818 -2.2041 H 1 UNL1111111111 0.1361 54 H 4.9995 0.0304 -1.8187 H 1 UNL1111111111 0.1370 55 H -0.8920 -2.9641 -1.1030 H 1 UNL1111111111 0.1535 56 H 4.9744 0.4359 1.8475 H 1 UNL1111111111 0.1519 57 H 6.0014 0.1104 0.4497 H 1 UNL1111111111 0.1360 58 H 4.6196 -1.8751 -0.1939 H 1 UNL1111111111 0.1881 59 H 5.1870 -2.0299 1.4723 H 1 UNL1111111111 0.1296 60 H 4.1300 3.0033 -0.7383 H 1 UNL1111111111 0.1429 61 H 5.7065 2.2814 -0.2937 H 1 UNL1111111111 0.1105 62 H -1.0886 1.8297 -1.7982 H 1 UNL1111111111 0.3082 63 H 2.2701 -2.0173 -3.2273 H 1 UNL1111111111 0.1527 64 H 3.8692 -1.3292 -3.5831 H 1 UNL1111111111 0.1417 65 H 2.4150 -0.2946 -3.6822 H 1 UNL1111111111 0.1122 66 H -2.9521 -3.1373 1.1935 H 1 UNL1111111111 0.3406 67 H -0.5212 -0.4980 -3.2195 H 1 UNL1111111111 0.3124 68 H 0.9737 4.0838 -0.9872 H 1 UNL1111111111 0.1322 69 H 0.7166 3.1235 -2.4893 H 1 UNL1111111111 0.1118 70 H 2.1783 4.1566 -2.3196 H 1 UNL1111111111 0.1396 71 H 2.5921 -4.7528 1.5496 H 1 UNL1111111111 0.1420 72 H 2.6758 -3.5963 2.9249 H 1 UNL1111111111 0.1169 73 H 4.1420 -3.9341 1.9349 H 1 UNL1111111111 0.1172 74 H -4.2398 -3.4723 -1.9560 H 1 UNL1111111111 0.1374 75 H -2.5756 -4.1362 -2.1032 H 1 UNL1111111111 0.1236 76 H -2.9892 -2.5810 -2.9060 H 1 UNL1111111111 0.1328 77 H 4.6290 4.3038 2.5111 H 1 UNL1111111111 0.1409 78 H 4.4525 4.7763 0.7873 H 1 UNL1111111111 0.1200 79 H 6.0191 4.1271 1.3838 H 1 UNL1111111111 0.1161 80 H -5.2784 2.5969 2.2582 H 1 UNL1111111111 0.1719 81 H -4.5175 -0.1815 -0.9514 H 1 UNL1111111111 0.1754 82 H -7.4153 3.2695 1.1650 H 1 UNL1111111111 0.1540 83 H -6.6397 0.5164 -2.0492 H 1 UNL1111111111 0.1522 84 H -8.0854 2.2291 -0.9896 H 1 UNL1111111111 0.1454 @BOND 1 1 17 1 2 1 62 1 3 2 18 1 4 2 31 1 5 3 20 1 6 3 32 1 7 4 23 1 8 4 33 1 9 5 22 1 10 5 66 1 11 6 24 1 12 6 67 1 13 7 26 1 14 7 34 1 15 8 29 1 16 8 35 1 17 9 33 2 18 10 14 1 19 10 25 1 20 10 30 1 21 11 12 1 22 11 13 1 23 11 14 1 24 11 20 1 25 12 18 1 26 12 19 1 27 12 42 1 28 13 16 1 29 13 21 1 30 13 43 1 31 14 15 1 32 14 44 1 33 15 17 1 34 15 18 1 35 15 45 1 36 16 17 1 37 16 23 1 38 16 46 1 39 17 24 1 40 18 47 1 41 19 25 1 42 19 27 1 43 19 29 1 44 20 28 1 45 20 48 1 46 21 22 1 47 21 49 1 48 21 50 1 49 22 23 1 50 22 26 1 51 23 51 1 52 24 26 1 53 24 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 27 28 1 58 27 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 63 1 65 30 64 1 66 30 65 1 67 31 68 1 68 31 69 1 69 31 70 1 70 32 71 1 71 32 72 1 72 32 73 1 73 33 36 1 74 34 74 1 75 34 75 1 76 34 76 1 77 35 77 1 78 35 78 1 79 35 79 1 80 36 37 ar 81 36 38 ar 82 37 39 ar 83 37 80 1 84 38 40 ar 85 38 81 1 86 39 41 ar 87 39 82 1 88 40 41 ar 89 40 83 1 90 41 84 1