@MOLECULE 9a-acetoxy-2-hydroperoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,2,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2e,4e)-2,4-undecadienoate 89 92 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4653 -2.2841 1.8036 O.3 1 UNL1111111111 -0.4517 2 O -0.6290 0.4497 0.4288 O.3 1 UNL1111111111 -0.4233 3 O 3.2507 -0.2206 2.0917 O.3 1 UNL1111111111 -0.5858 4 O 4.4031 -2.7270 -0.8418 O.3 1 UNL1111111111 -0.1377 5 O 3.2903 1.7978 -1.4683 O.3 1 UNL1111111111 -0.5407 6 O 3.8807 -2.8030 -2.1608 O.3 1 UNL1111111111 -0.3126 7 O -1.6822 -2.4888 1.1268 O.2 1 UNL1111111111 -0.4877 8 O 5.5680 3.7498 -1.5646 O.2 1 UNL1111111111 -0.4275 9 O 7.0074 -2.4070 -1.3859 O.3 1 UNL1111111111 -0.5373 10 O -1.9075 0.0209 2.2307 O.2 1 UNL1111111111 -0.5385 11 C 2.0965 -1.8456 0.0795 C.3 1 UNL1111111111 -0.2536 12 C 0.7933 -1.4327 0.7406 C.3 1 UNL1111111111 0.1152 13 C 0.7700 -1.9937 -0.6762 C.3 1 UNL1111111111 0.0463 14 C 3.0897 -0.7703 -0.2790 C.3 1 UNL1111111111 -0.2083 15 C 0.5258 0.0020 1.1397 C.3 1 UNL1111111111 0.0866 16 C 3.0290 0.3483 0.8163 C.3 1 UNL1111111111 0.3254 17 C 1.6315 1.0118 0.7513 C.3 1 UNL1111111111 -0.1680 18 C 0.2657 -3.3992 -0.8843 C.3 1 UNL1111111111 -0.4471 19 C 0.4099 -1.0820 -1.8169 C.3 1 UNL1111111111 -0.4437 20 C 4.2572 1.2607 0.6677 C.3 1 UNL1111111111 -0.1956 21 C 4.5047 -1.3643 -0.4492 C.3 1 UNL1111111111 0.0131 22 C 4.5294 1.6795 -0.8003 C.3 1 UNL1111111111 0.1890 23 C 1.4753 2.2262 1.6641 C.3 1 UNL1111111111 -0.4415 24 C 5.4099 -0.5915 -1.3728 C.2 1 UNL1111111111 -0.0006 25 C 4.3203 2.5425 1.4512 C.2 1 UNL1111111111 -0.0695 26 C 5.4315 0.7398 -1.5152 C.2 1 UNL1111111111 -0.2877 27 C -0.8444 -2.6612 1.9664 C.2 1 UNL1111111111 0.6513 28 C 5.0697 3.1373 -0.6646 C.2 1 UNL1111111111 0.4185 29 C 4.8083 3.5679 0.7289 C.2 1 UNL1111111111 -0.1487 30 C 6.3908 -1.4136 -2.1739 C.3 1 UNL1111111111 -0.0124 31 C -1.8279 0.3475 1.0702 C.2 1 UNL1111111111 0.6354 32 C -0.9868 -3.3063 3.2998 C.3 1 UNL1111111111 -0.5097 33 C 5.0663 4.9536 1.1544 C.3 1 UNL1111111111 -0.4272 34 C -2.9122 0.7289 0.1629 C.2 1 UNL1111111111 -0.3018 35 C -4.1876 0.5672 0.5517 C.2 1 UNL1111111111 -0.0090 36 C -5.3161 0.9303 -0.2884 C.2 1 UNL1111111111 -0.2378 37 C -6.5778 0.8860 0.1666 C.2 1 UNL1111111111 -0.0722 38 C -7.7480 1.2944 -0.6621 C.3 1 UNL1111111111 -0.2975 39 C -9.0171 0.5271 -0.2639 C.3 1 UNL1111111111 -0.2656 40 C -10.2162 0.9987 -1.0958 C.3 1 UNL1111111111 -0.2762 41 C -11.4881 0.2432 -0.6903 C.3 1 UNL1111111111 -0.2719 42 C -12.6955 0.7388 -1.4976 C.3 1 UNL1111111111 -0.2516 43 C -13.9629 -0.0205 -1.1053 C.3 1 UNL1111111111 -0.4395 44 H 2.5563 -2.7725 0.4561 H 1 UNL1111111111 0.1877 45 H 2.7998 -0.3072 -1.2617 H 1 UNL1111111111 0.1941 46 H 0.3338 0.0462 2.2454 H 1 UNL1111111111 0.1726 47 H 1.4556 1.3476 -0.3070 H 1 UNL1111111111 0.1872 48 H 0.6398 -3.8286 -1.8208 H 1 UNL1111111111 0.1472 49 H 0.5499 -4.0770 -0.0697 H 1 UNL1111111111 0.1530 50 H 0.7300 -0.0426 -1.6561 H 1 UNL1111111111 0.1632 51 H 0.8433 -1.4231 -2.7641 H 1 UNL1111111111 0.1476 52 H -0.6845 -1.0415 -1.9407 H 1 UNL1111111111 0.1709 53 H -0.8364 -3.4104 -0.9333 H 1 UNL1111111111 0.1773 54 H 5.1388 0.6488 1.0363 H 1 UNL1111111111 0.1921 55 H 4.9993 -1.4953 0.5553 H 1 UNL1111111111 0.1846 56 H 1.8640 2.0298 2.6703 H 1 UNL1111111111 0.1532 57 H 0.4182 2.5091 1.7654 H 1 UNL1111111111 0.1541 58 H 1.9858 3.1067 1.2544 H 1 UNL1111111111 0.1558 59 H 2.5535 -0.8644 2.3312 H 1 UNL1111111111 0.3386 60 H 4.0496 2.5419 2.4957 H 1 UNL1111111111 0.1702 61 H 6.1376 1.2267 -2.1928 H 1 UNL1111111111 0.1746 62 H 7.2543 -0.8181 -2.5330 H 1 UNL1111111111 0.1475 63 H 5.8894 -1.8841 -3.0451 H 1 UNL1111111111 0.1415 64 H 3.4386 2.0701 -2.4027 H 1 UNL1111111111 0.3307 65 H -0.0273 -3.6426 3.7200 H 1 UNL1111111111 0.1842 66 H -1.6670 -4.1699 3.2480 H 1 UNL1111111111 0.1835 67 H -1.4256 -2.5834 4.0126 H 1 UNL1111111111 0.1977 68 H 5.9799 5.3572 0.6860 H 1 UNL1111111111 0.1679 69 H 5.1845 5.0493 2.2424 H 1 UNL1111111111 0.1536 70 H 4.2433 5.6229 0.8534 H 1 UNL1111111111 0.1623 71 H 2.9075 -2.8604 -1.9700 H 1 UNL1111111111 0.2841 72 H -2.6184 1.1223 -0.8078 H 1 UNL1111111111 0.1826 73 H 6.3274 -3.0628 -1.1124 H 1 UNL1111111111 0.3257 74 H -4.4200 0.1496 1.5411 H 1 UNL1111111111 0.1658 75 H -5.0848 1.2480 -1.3056 H 1 UNL1111111111 0.1605 76 H -6.8119 0.5647 1.1828 H 1 UNL1111111111 0.1485 77 H -7.9154 2.3880 -0.5413 H 1 UNL1111111111 0.1580 78 H -7.5478 1.1508 -1.7440 H 1 UNL1111111111 0.1531 79 H -8.8609 -0.5594 -0.4053 H 1 UNL1111111111 0.1429 80 H -9.2278 0.6673 0.8131 H 1 UNL1111111111 0.1391 81 H -10.3657 2.0867 -0.9640 H 1 UNL1111111111 0.1371 82 H -10.0150 0.8481 -2.1730 H 1 UNL1111111111 0.1378 83 H -11.6800 0.3727 0.3911 H 1 UNL1111111111 0.1372 84 H -11.3506 -0.8433 -0.8452 H 1 UNL1111111111 0.1380 85 H -12.5026 0.6174 -2.5803 H 1 UNL1111111111 0.1342 86 H -12.8398 1.8237 -1.3353 H 1 UNL1111111111 0.1338 87 H -13.8599 -1.0954 -1.2911 H 1 UNL1111111111 0.1431 88 H -14.8290 0.3306 -1.6772 H 1 UNL1111111111 0.1414 89 H -14.1956 0.1097 -0.0426 H 1 UNL1111111111 0.1427 @BOND 1 1 12 1 2 1 27 1 3 2 15 1 4 2 31 1 5 3 16 1 6 3 59 1 7 4 6 1 8 4 21 1 9 5 22 1 10 5 64 1 11 6 71 1 12 7 27 2 13 8 28 2 14 9 30 1 15 9 73 1 16 10 31 2 17 11 12 1 18 11 13 1 19 11 14 1 20 11 44 1 21 12 13 1 22 12 15 1 23 13 18 1 24 13 19 1 25 14 16 1 26 14 21 1 27 14 45 1 28 15 17 1 29 15 46 1 30 16 17 1 31 16 20 1 32 17 23 1 33 17 47 1 34 18 48 1 35 18 49 1 36 18 53 1 37 19 50 1 38 19 51 1 39 19 52 1 40 20 22 1 41 20 25 1 42 20 54 1 43 21 24 1 44 21 55 1 45 22 26 1 46 22 28 1 47 23 56 1 48 23 57 1 49 23 58 1 50 24 26 2 51 24 30 1 52 25 29 2 53 25 60 1 54 26 61 1 55 27 32 1 56 28 29 1 57 29 33 1 58 30 62 1 59 30 63 1 60 31 34 1 61 32 65 1 62 32 66 1 63 32 67 1 64 33 68 1 65 33 69 1 66 33 70 1 67 34 35 2 68 34 72 1 69 35 36 1 70 35 74 1 71 36 37 2 72 36 75 1 73 37 38 1 74 37 76 1 75 38 39 1 76 38 77 1 77 38 78 1 78 39 40 1 79 39 79 1 80 39 80 1 81 40 41 1 82 40 81 1 83 40 82 1 84 41 42 1 85 41 83 1 86 41 84 1 87 42 43 1 88 42 85 1 89 42 86 1 90 43 87 1 91 43 88 1 92 43 89 1