@MOLECULE methyl (2r,3r,6r,8s,12s,13s,14s,15r,16r,17r)-3-{[(2e)-3,4-dimethyl-2-pentenoyl]oxy}-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,19-dioxapentacyclo[12.5.0.0~1,6~.0~2,17~.0~8,13~]nonadec-9-ene-17-carboxylate 75 79 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.4125 0.3926 -2.0211 O.3 1 UNL11 -0.3944 2 O 0.1296 -2.0727 -1.4598 O.3 1 UNL11 -0.3774 3 O -1.5683 1.6822 1.8997 O.3 1 UNL11 -0.5807 4 O -0.7287 3.7839 -0.6724 O.3 1 UNL11 -0.5598 5 O 1.4568 -1.4354 1.1144 O.3 1 UNL11 -0.4487 6 O -4.2363 1.5968 1.4664 O.3 1 UNL11 -0.5722 7 O 1.9938 3.7600 -0.4947 O.3 1 UNL11 -0.4410 8 O 3.1062 1.8702 -0.0630 O.2 1 UNL11 -0.5024 9 O 2.2564 -1.9147 -1.9659 O.2 1 UNL11 -0.4567 10 O -6.3924 0.0714 1.6122 O.2 1 UNL11 -0.4605 11 O 2.3601 -2.7155 2.6157 O.2 1 UNL11 -0.4308 12 C -0.7716 0.0169 -0.6847 C.3 1 UNL11 0.1984 13 C -2.0362 0.8152 -0.3346 C.3 1 UNL11 -0.2262 14 C 0.4710 0.4215 0.1495 C.3 1 UNL11 -0.1822 15 C -3.1513 -0.1223 0.1859 C.3 1 UNL11 0.0636 16 C 0.6916 1.8219 -0.4561 C.3 1 UNL11 -0.1510 17 C -0.9222 -1.5061 -0.6699 C.3 1 UNL11 0.0910 18 C -1.7181 2.0421 0.5437 C.3 1 UNL11 0.1438 19 C -3.4296 -1.1192 -0.9948 C.3 1 UNL11 -0.1715 20 C -0.3723 2.7458 0.2101 C.3 1 UNL11 0.1223 21 C -2.2140 -2.0175 -1.2968 C.3 1 UNL11 -0.3012 22 C 0.3670 1.5869 -1.9552 C.3 1 UNL11 -0.0426 23 C 1.5777 -0.6197 -0.0408 C.3 1 UNL11 0.0079 24 C -4.4526 0.6911 0.4055 C.3 1 UNL11 0.0161 25 C -2.8043 -0.8521 1.4858 C.3 1 UNL11 -0.4674 26 C 2.0606 2.4144 -0.3009 C.2 1 UNL11 0.6035 27 C -4.6943 -1.9137 -0.8058 C.2 1 UNL11 0.1624 28 C 1.3682 -1.5567 -1.2394 C.2 1 UNL11 0.5707 29 C -5.6119 -0.2496 0.7456 C.2 1 UNL11 0.4403 30 C -5.6975 -1.4850 -0.0200 C.2 1 UNL11 -0.3931 31 C -4.8414 -3.1746 -1.5840 C.3 1 UNL11 -0.4766 32 C 2.5685 -2.1046 1.6041 C.2 1 UNL11 0.6308 33 C 3.2286 4.4683 -0.4325 C.3 1 UNL11 -0.1569 34 C 3.7976 -2.0044 0.8232 C.2 1 UNL11 -0.4138 35 C 4.7603 -1.1032 1.0637 C.2 1 UNL11 0.1670 36 C 5.9757 -0.9866 0.1760 C.3 1 UNL11 -0.0954 37 C 4.6712 -0.1046 2.1638 C.3 1 UNL11 -0.4903 38 C 6.6557 -2.3462 -0.0133 C.3 1 UNL11 -0.4445 39 C 5.5301 -0.4001 -1.1705 C.3 1 UNL11 -0.4519 40 H 3.8634 -2.7248 0.0025 H 1 UNL11 0.2032 41 H -2.4662 1.5154 2.2754 H 1 UNL11 0.3540 42 H 0.0433 4.3664 -0.8414 H 1 UNL11 0.3352 43 H -5.0211 1.6114 2.0712 H 1 UNL11 0.3534 44 H -2.4044 1.2539 -1.3107 H 1 UNL11 0.1761 45 H 0.2399 0.4818 1.2492 H 1 UNL11 0.2211 46 H -0.7877 -1.9074 0.3677 H 1 UNL11 0.1705 47 H -2.5417 2.7970 0.4603 H 1 UNL11 0.1586 48 H -3.6058 -0.4872 -1.9145 H 1 UNL11 0.1670 49 H 0.0389 3.1892 1.1499 H 1 UNL11 0.1510 50 H -2.3832 -3.0557 -0.9479 H 1 UNL11 0.1600 51 H -2.0700 -2.0982 -2.3972 H 1 UNL11 0.1719 52 H -0.2392 2.3943 -2.4017 H 1 UNL11 0.1609 53 H 1.2578 1.3888 -2.5735 H 1 UNL11 0.1458 54 H 2.5945 -0.1572 -0.1052 H 1 UNL11 0.1984 55 H -4.7106 1.3157 -0.4808 H 1 UNL11 0.1512 56 H -2.9887 -1.9301 1.4174 H 1 UNL11 0.1557 57 H -3.3951 -0.4899 2.3388 H 1 UNL11 0.1619 58 H -1.7538 -0.7094 1.7815 H 1 UNL11 0.1788 59 H -6.6236 -2.0455 0.1058 H 1 UNL11 0.1859 60 H -4.3753 -4.0243 -1.0570 H 1 UNL11 0.1765 61 H -4.3760 -3.1153 -2.5789 H 1 UNL11 0.1694 62 H -5.8945 -3.4521 -1.7431 H 1 UNL11 0.1661 63 H 2.9324 5.5016 -0.6455 H 1 UNL11 0.1460 64 H 3.9215 4.0856 -1.1900 H 1 UNL11 0.1442 65 H 3.6638 4.3741 0.5687 H 1 UNL11 0.1433 66 H 6.7172 -0.2873 0.6382 H 1 UNL11 0.1375 67 H 3.8798 -0.3287 2.8943 H 1 UNL11 0.1706 68 H 4.4561 0.8987 1.7537 H 1 UNL11 0.1828 69 H 5.6093 -0.0292 2.7307 H 1 UNL11 0.1621 70 H 6.0291 -3.0373 -0.5903 H 1 UNL11 0.1560 71 H 6.8706 -2.8228 0.9499 H 1 UNL11 0.1479 72 H 7.6031 -2.2415 -0.5522 H 1 UNL11 0.1428 73 H 4.8102 -1.0569 -1.6809 H 1 UNL11 0.1696 74 H 6.3800 -0.2591 -1.8438 H 1 UNL11 0.1424 75 H 5.0410 0.5735 -1.0387 H 1 UNL11 0.1537 @BOND 1 61 31 1 2 53 22 1 3 52 22 1 4 51 21 1 5 1 22 1 6 1 12 1 7 9 28 2 8 22 16 1 9 48 19 1 10 74 39 1 11 62 31 1 12 73 39 1 13 31 60 1 14 31 27 1 15 2 28 1 16 2 17 1 17 44 13 1 18 21 19 1 19 21 50 1 20 21 17 1 21 28 23 1 22 64 33 1 23 39 75 1 24 39 36 1 25 19 27 1 26 19 15 1 27 42 4 1 28 27 30 2 29 12 17 1 30 12 13 1 31 12 14 1 32 4 20 1 33 17 46 1 34 63 33 1 35 70 38 1 36 72 38 1 37 7 33 1 38 7 26 1 39 55 24 1 40 16 26 1 41 16 14 1 42 16 20 1 43 33 65 1 44 13 15 1 45 13 18 1 46 26 8 2 47 54 23 1 48 23 14 1 49 23 5 1 50 30 59 1 51 30 29 1 52 38 36 1 53 38 71 1 54 40 34 1 55 14 45 1 56 36 66 1 57 36 35 1 58 15 24 1 59 15 25 1 60 20 18 1 61 20 49 1 62 24 29 1 63 24 6 1 64 47 18 1 65 18 3 1 66 29 10 2 67 34 35 2 68 34 32 1 69 35 37 1 70 5 32 1 71 56 25 1 72 6 43 1 73 25 58 1 74 25 57 1 75 32 11 2 76 68 37 1 77 3 41 1 78 37 69 1 79 37 67 1