@MOLECULE 5-methyl-2-methylenehexyl (2s,4z)-2-hydroxy-6-[(1s,4z,6e,9r,11r,12s,13s,14e,16z,19e,21r,23r,24r)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1~9,13~]hexacosa-4,6,14,16,19-pentaen-23-yl]-4-hexenoate 110 112 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5439 0.7464 0.9642 O.3 1 UNL11 -0.4133 2 O 0.9293 2.9105 0.2738 O.3 1 UNL11 -0.4575 3 O -0.9975 4.4558 -2.1075 O.3 1 UNL11 -0.5507 4 O 4.8779 -0.8187 -0.2134 O.3 1 UNL11 -0.4201 5 O 7.8243 -1.3214 1.4894 O.3 1 UNL11 -0.5762 6 O 1.8026 4.3172 -1.2467 O.2 1 UNL11 -0.5281 7 O -6.5206 -1.0183 3.1468 O.3 1 UNL11 -0.5229 8 O -6.5832 -0.3649 -0.2507 O.3 1 UNL11 -0.4131 9 O -6.4837 -2.3973 0.7328 O.2 1 UNL11 -0.5116 10 C -1.2701 2.5456 -0.6341 C.3 1 UNL11 -0.0651 11 C 0.2245 2.1608 -0.7316 C.3 1 UNL11 0.1280 12 C -1.7634 2.1369 0.7762 C.3 1 UNL11 0.1130 13 C 0.4839 0.7049 -0.3399 C.3 1 UNL11 -0.3556 14 C -0.1614 0.4079 1.0230 C.3 1 UNL11 0.1227 15 C -1.4400 4.0670 -0.8289 C.3 1 UNL11 -0.0166 16 C -2.0313 1.8161 -1.7388 C.3 1 UNL11 -0.4469 17 C -3.2777 2.2905 0.9939 C.3 1 UNL11 -0.3043 18 C -0.1459 -1.0502 1.3612 C.2 1 UNL11 -0.2103 19 C -3.5859 2.0328 2.4333 C.2 1 UNL11 -0.1483 20 C 6.5178 -2.6040 0.0396 C.3 1 UNL11 -0.1591 21 C 7.6168 -1.5249 0.0986 C.3 1 UNL11 0.1567 22 C 5.1893 -1.9867 0.5371 C.3 1 UNL11 0.1240 23 C 7.1885 -0.2145 -0.5730 C.3 1 UNL11 -0.3987 24 C 5.8251 0.2210 -0.0168 C.3 1 UNL11 0.1414 25 C 1.7298 3.9326 -0.1053 C.2 1 UNL11 0.6360 26 C 0.9817 -1.7603 1.4153 C.2 1 UNL11 -0.1369 27 C -4.0823 0.8937 2.9246 C.2 1 UNL11 -0.1420 28 C 5.2358 1.4080 -0.7995 C.3 1 UNL11 -0.3293 29 C 6.4048 -3.1573 -1.3779 C.3 1 UNL11 -0.4450 30 C 1.0123 -3.2217 1.7399 C.3 1 UNL11 -0.2850 31 C 4.0461 -2.9382 0.4039 C.2 1 UNL11 -0.2752 32 C -4.4439 -0.3057 2.1111 C.3 1 UNL11 -0.3214 33 C 2.4272 4.4679 1.0763 C.2 1 UNL11 -0.2820 34 C 3.0623 -2.9043 -0.5048 C.2 1 UNL11 0.0805 35 C 4.3392 2.2050 0.0852 C.2 1 UNL11 -0.0833 36 C 1.0894 -4.0525 0.4944 C.2 1 UNL11 -0.1218 37 C 3.7309 4.2627 1.2906 C.2 1 UNL11 -0.0384 38 C -5.9726 -0.3936 2.0183 C.3 1 UNL11 0.0965 39 C 1.9943 -3.9127 -0.4800 C.2 1 UNL11 -0.2035 40 C 4.5967 3.4746 0.4201 C.2 1 UNL11 -0.2295 41 C 2.9421 -1.9057 -1.6051 C.3 1 UNL11 -0.4427 42 C -6.3668 -1.2008 0.7858 C.2 1 UNL11 0.5471 43 C -6.9603 -0.9258 -1.5099 C.3 1 UNL11 -0.0446 44 C -5.8603 -0.7057 -2.5069 C.2 1 UNL11 0.0294 45 C -4.4576 -0.6977 -1.9900 C.3 1 UNL11 -0.2876 46 C -4.0157 -2.1192 -1.6150 C.3 1 UNL11 -0.2899 47 C -2.6134 -2.1321 -0.9811 C.3 1 UNL11 -0.0669 48 C -2.4617 -3.3852 -0.1095 C.3 1 UNL11 -0.4603 49 C -1.5208 -2.1099 -2.0568 C.3 1 UNL11 -0.4533 50 C -6.1488 -0.5535 -3.8013 C.2 1 UNL11 -0.3778 51 H 0.6343 2.3895 -1.7407 H 1 UNL11 0.1498 52 H -1.1960 2.7012 1.5525 H 1 UNL11 0.1253 53 H 1.5709 0.5035 -0.2968 H 1 UNL11 0.1583 54 H 0.0681 0.0262 -1.1112 H 1 UNL11 0.1732 55 H 0.3192 1.0125 1.8301 H 1 UNL11 0.1372 56 H -0.9128 4.6462 -0.0526 H 1 UNL11 0.1101 57 H -2.5077 4.3584 -0.8397 H 1 UNL11 0.1420 58 H -3.0813 2.1292 -1.7796 H 1 UNL11 0.1507 59 H -2.0144 0.7292 -1.5821 H 1 UNL11 0.1603 60 H -1.6061 2.0382 -2.7270 H 1 UNL11 0.1607 61 H -3.6086 3.3052 0.6997 H 1 UNL11 0.1501 62 H -3.8254 1.5954 0.3241 H 1 UNL11 0.1646 63 H -1.1291 -1.4755 1.5643 H 1 UNL11 0.1685 64 H -3.3492 2.8652 3.0964 H 1 UNL11 0.1360 65 H 6.7997 -3.4288 0.7405 H 1 UNL11 0.1571 66 H -0.0134 4.4662 -2.1460 H 1 UNL11 0.3346 67 H 8.5731 -1.9013 -0.3276 H 1 UNL11 0.1146 68 H 5.3061 -1.6790 1.6096 H 1 UNL11 0.1361 69 H 7.1201 -0.3659 -1.6671 H 1 UNL11 0.1634 70 H 7.9428 0.5737 -0.4144 H 1 UNL11 0.1448 71 H 5.9006 0.4409 1.0727 H 1 UNL11 0.1307 72 H 1.9589 -1.3213 1.2071 H 1 UNL11 0.1596 73 H -4.2759 0.7787 3.9923 H 1 UNL11 0.1480 74 H 4.6595 1.0206 -1.6717 H 1 UNL11 0.1776 75 H 6.0453 2.0234 -1.2355 H 1 UNL11 0.1530 76 H 6.0663 -2.3852 -2.0804 H 1 UNL11 0.1533 77 H 5.6677 -3.9703 -1.4219 H 1 UNL11 0.1566 78 H 7.3576 -3.5558 -1.7392 H 1 UNL11 0.1392 79 H 1.8890 -3.4460 2.3898 H 1 UNL11 0.1594 80 H 0.1266 -3.5100 2.3447 H 1 UNL11 0.1477 81 H 4.0667 -3.7229 1.1624 H 1 UNL11 0.1551 82 H -3.9755 -0.2700 1.1026 H 1 UNL11 0.1759 83 H -4.0320 -1.2263 2.5765 H 1 UNL11 0.1642 84 H 1.7965 5.0511 1.7466 H 1 UNL11 0.1808 85 H 8.4304 -0.5773 1.6500 H 1 UNL11 0.3149 86 H 3.4599 1.6707 0.4546 H 1 UNL11 0.1628 87 H 0.3226 -4.8264 0.4250 H 1 UNL11 0.1419 88 H 4.2333 4.7062 2.1582 H 1 UNL11 0.1545 89 H -6.4589 0.6129 2.0247 H 1 UNL11 0.1797 90 H 1.9786 -4.5618 -1.3585 H 1 UNL11 0.1533 91 H 5.4836 4.0018 0.0635 H 1 UNL11 0.1621 92 H 2.7376 -0.9012 -1.2001 H 1 UNL11 0.1689 93 H 2.1445 -2.1463 -2.3179 H 1 UNL11 0.1474 94 H 3.8845 -1.8183 -2.1681 H 1 UNL11 0.1649 95 H -6.3035 -1.9800 3.1623 H 1 UNL11 0.3296 96 H -7.2058 -2.0038 -1.4144 H 1 UNL11 0.1622 97 H -7.8834 -0.3645 -1.7580 H 1 UNL11 0.1501 98 H -4.3789 -0.0246 -1.1100 H 1 UNL11 0.1552 99 H -3.7608 -0.2769 -2.7439 H 1 UNL11 0.1509 100 H -4.0367 -2.7698 -2.5082 H 1 UNL11 0.1428 101 H -4.7484 -2.5663 -0.9136 H 1 UNL11 0.1543 102 H -2.4901 -1.2288 -0.3304 H 1 UNL11 0.1434 103 H -1.4608 -3.4342 0.3344 H 1 UNL11 0.1477 104 H -3.1898 -3.3943 0.7084 H 1 UNL11 0.1420 105 H -2.6106 -4.2995 -0.6930 H 1 UNL11 0.1443 106 H -0.5231 -2.0955 -1.5998 H 1 UNL11 0.1475 107 H -1.6114 -1.2307 -2.7021 H 1 UNL11 0.1388 108 H -1.5723 -2.9965 -2.6970 H 1 UNL11 0.1418 109 H -7.1475 -0.5510 -4.2036 H 1 UNL11 0.1458 110 H -5.4000 -0.4202 -4.5655 H 1 UNL11 0.1540 @BOND 1 1 12 1 2 1 14 1 3 2 11 1 4 2 25 1 5 3 15 1 6 3 66 1 7 4 22 1 8 4 24 1 9 5 21 1 10 5 85 1 11 6 25 2 12 7 38 1 13 7 95 1 14 8 42 1 15 8 43 1 16 9 42 2 17 10 11 1 18 10 15 1 19 10 16 1 20 11 13 1 21 11 51 1 22 12 10 1 23 12 17 1 24 12 52 1 25 13 14 1 26 13 53 1 27 13 54 1 28 14 18 1 29 14 55 1 30 15 56 1 31 15 57 1 32 16 58 1 33 16 59 1 34 16 60 1 35 17 19 1 36 17 61 1 37 17 62 1 38 18 26 2 39 18 63 1 40 19 27 2 41 19 64 1 42 20 21 1 43 20 29 1 44 20 65 1 45 21 23 1 46 21 67 1 47 22 20 1 48 22 31 1 49 22 68 1 50 23 24 1 51 23 69 1 52 23 70 1 53 24 28 1 54 24 71 1 55 25 33 1 56 26 30 1 57 26 72 1 58 27 32 1 59 27 73 1 60 28 35 1 61 28 74 1 62 28 75 1 63 29 76 1 64 29 77 1 65 29 78 1 66 30 36 1 67 30 79 1 68 30 80 1 69 31 34 2 70 31 81 1 71 32 38 1 72 32 82 1 73 32 83 1 74 33 37 2 75 33 84 1 76 34 39 1 77 34 41 1 78 35 40 2 79 35 86 1 80 36 39 2 81 36 87 1 82 37 40 1 83 37 88 1 84 38 42 1 85 38 89 1 86 39 90 1 87 40 91 1 88 41 92 1 89 41 93 1 90 41 94 1 91 43 44 1 92 43 96 1 93 43 97 1 94 44 45 1 95 44 50 2 96 45 46 1 97 45 98 1 98 45 99 1 99 46 47 1 100 46 100 1 101 46 101 1 102 47 48 1 103 47 49 1 104 47 102 1 105 48 103 1 106 48 104 1 107 48 105 1 108 49 106 1 109 49 107 1 110 49 108 1 111 50 109 1 112 50 110 1