@MOLECULE (2e,10e,12e,16e,18e)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-(6-oxo-3,6-dihydro-2h-pyran-2-yl)-2,10,12,16,18-nonadecapentaenoic acid 81 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.2501 0.7310 -2.2469 O.3 1 UNL1 -0.5836 2 O 3.0458 2.2825 -2.3824 O.2 1 UNL1 -0.4962 3 O 8.0985 -4.5216 0.2935 O.3 1 UNL1 -0.5629 4 O 9.7898 -3.2519 0.9748 O.2 1 UNL1 -0.5471 5 O -8.3360 -0.1074 -1.8088 O.3 1 UNL1 -0.4233 6 O -10.5104 -0.1857 -1.9736 O.2 1 UNL1 -0.4326 7 C 5.2228 1.1943 -0.9143 C.3 1 UNL1 0.1511 8 C 6.1302 0.2283 -0.1204 C.3 1 UNL1 -0.0916 9 C 3.7673 1.2194 -0.3840 C.3 1 UNL1 -0.2656 10 C 7.4711 0.0738 -0.8663 C.3 1 UNL1 -0.3263 11 C 2.9770 2.2438 -1.1748 C.2 1 UNL1 0.4823 12 C 6.3553 0.7629 1.2952 C.3 1 UNL1 -0.4618 13 C 3.0745 -0.1320 -0.5598 C.3 1 UNL1 -0.4296 14 C 2.0861 3.2271 -0.4309 C.3 1 UNL1 -0.1888 15 C 8.3273 -0.9716 -0.2203 C.2 1 UNL1 0.2115 16 C 2.9759 4.2216 0.3198 C.3 1 UNL1 -0.4381 17 C 1.1679 2.4867 0.4863 C.2 1 UNL1 -0.2375 18 C 9.5944 -0.5150 0.4058 C.3 1 UNL1 -0.4866 19 C 7.9460 -2.2647 -0.2277 C.2 1 UNL1 -0.4070 20 C 0.0908 1.7941 0.0784 C.2 1 UNL1 0.0486 21 C -0.7516 1.1148 1.0656 C.2 1 UNL1 -0.2238 22 C -4.2708 1.0591 2.1661 C.3 1 UNL1 -0.0750 23 C -0.3180 1.6734 -1.3513 C.3 1 UNL1 -0.4638 24 C -2.9308 0.3174 1.9576 C.3 1 UNL1 -0.3010 25 C 8.7276 -3.3146 0.4010 C.2 1 UNL1 0.6715 26 C -2.0810 1.0109 0.9472 C.2 1 UNL1 -0.1038 27 C -5.1968 0.1752 2.9479 C.2 1 UNL1 -0.2050 28 C -4.0424 2.3847 2.8999 C.3 1 UNL1 -0.4498 29 C -6.0158 -0.7161 2.3755 C.2 1 UNL1 0.0001 30 C -7.1354 -0.6888 -1.3174 C.3 1 UNL1 0.1393 31 C -6.0633 -0.9266 0.9236 C.2 1 UNL1 -0.1591 32 C -7.0237 -2.1656 -1.7312 C.3 1 UNL1 -0.3546 33 C -7.0740 -0.4936 0.1675 C.2 1 UNL1 -0.2066 34 C -6.9385 -1.5851 3.1635 C.3 1 UNL1 -0.4438 35 C -8.2814 -2.8857 -1.3795 C.2 1 UNL1 -0.0286 36 C -9.4466 -2.2316 -1.3537 C.2 1 UNL1 -0.3206 37 C -9.5138 -0.8062 -1.7116 C.2 1 UNL1 0.6011 38 H 1.4207 2.5515 1.5431 H 1 UNL1 0.1561 39 H 7.0218 -2.5911 -0.7093 H 1 UNL1 0.1950 40 H -0.2241 0.7062 1.9284 H 1 UNL1 0.1542 41 H -2.6187 1.4268 0.0948 H 1 UNL1 0.1492 42 H -5.1611 0.3051 4.0268 H 1 UNL1 0.1526 43 H -5.2070 -1.4651 0.5149 H 1 UNL1 0.1507 44 H -7.9178 0.0593 0.5859 H 1 UNL1 0.1758 45 H 4.5319 1.1685 -2.7653 H 1 UNL1 0.3524 46 H 8.6063 -5.2598 0.7066 H 1 UNL1 0.3494 47 H 5.6478 2.2245 -0.9144 H 1 UNL1 0.1136 48 H 5.6350 -0.7725 -0.0721 H 1 UNL1 0.1560 49 H 3.7782 1.4907 0.6980 H 1 UNL1 0.1645 50 H 7.9838 1.0521 -0.9308 H 1 UNL1 0.1548 51 H 7.2672 -0.2082 -1.9286 H 1 UNL1 0.1931 52 H 6.7648 1.7784 1.2893 H 1 UNL1 0.1448 53 H 7.0660 0.1304 1.8441 H 1 UNL1 0.1572 54 H 5.4284 0.7761 1.8781 H 1 UNL1 0.1430 55 H 3.1921 -0.5084 -1.5874 H 1 UNL1 0.1702 56 H 1.9998 -0.0688 -0.3453 H 1 UNL1 0.1522 57 H 3.4970 -0.8886 0.1120 H 1 UNL1 0.1545 58 H 1.4793 3.7983 -1.1877 H 1 UNL1 0.1786 59 H 3.5943 3.7356 1.0824 H 1 UNL1 0.1467 60 H 2.3646 4.9776 0.8305 H 1 UNL1 0.1590 61 H 3.6451 4.7571 -0.3654 H 1 UNL1 0.1539 62 H 9.7277 0.5724 0.3998 H 1 UNL1 0.1549 63 H 10.4705 -0.9641 -0.0975 H 1 UNL1 0.1869 64 H 9.6757 -0.8560 1.4543 H 1 UNL1 0.1862 65 H -4.7205 1.2830 1.1644 H 1 UNL1 0.1461 66 H 0.5317 1.7441 -2.0478 H 1 UNL1 0.1694 67 H -1.0213 2.4748 -1.6255 H 1 UNL1 0.1644 68 H -0.8143 0.7154 -1.5604 H 1 UNL1 0.1595 69 H -3.1301 -0.7216 1.6166 H 1 UNL1 0.1539 70 H -2.4113 0.2082 2.9299 H 1 UNL1 0.1523 71 H -3.5981 2.2313 3.8888 H 1 UNL1 0.1446 72 H -4.9853 2.9257 3.0394 H 1 UNL1 0.1491 73 H -3.3647 3.0357 2.3351 H 1 UNL1 0.1497 74 H -6.3702 -0.0576 -1.8380 H 1 UNL1 0.1599 75 H -6.1365 -2.6305 -1.2573 H 1 UNL1 0.1671 76 H -6.8469 -2.2411 -2.8280 H 1 UNL1 0.1769 77 H -6.8447 -1.4311 4.2465 H 1 UNL1 0.1539 78 H -6.7487 -2.6501 2.9683 H 1 UNL1 0.1550 79 H -7.9883 -1.3884 2.8962 H 1 UNL1 0.1622 80 H -8.1934 -3.9480 -1.1579 H 1 UNL1 0.1524 81 H -10.3999 -2.6930 -1.1025 H 1 UNL1 0.1865 @BOND 1 76 32 1 2 45 1 1 3 2 11 2 4 1 7 1 5 66 23 1 6 6 37 2 7 51 10 1 8 74 30 1 9 5 37 1 10 5 30 1 11 32 35 1 12 32 30 1 13 32 75 1 14 37 36 1 15 67 23 1 16 55 13 1 17 68 23 1 18 35 36 2 19 35 80 1 20 36 81 1 21 23 20 1 22 30 33 1 23 58 14 1 24 11 14 1 25 11 9 1 26 50 10 1 27 47 7 1 28 7 9 1 29 7 8 1 30 10 15 1 31 10 8 1 32 39 19 1 33 13 9 1 34 13 56 1 35 13 57 1 36 14 16 1 37 14 17 1 38 9 49 1 39 61 16 1 40 19 15 2 41 19 25 1 42 15 18 1 43 8 48 1 44 8 12 1 45 63 18 1 46 20 17 2 47 20 21 1 48 41 26 1 49 33 44 1 50 33 31 2 51 3 25 1 52 3 46 1 53 16 60 1 54 16 59 1 55 62 18 1 56 25 4 2 57 18 64 1 58 17 38 1 59 43 31 1 60 31 29 1 61 26 21 2 62 26 24 1 63 21 40 1 64 65 22 1 65 52 12 1 66 12 53 1 67 12 54 1 68 69 24 1 69 24 22 1 70 24 70 1 71 22 28 1 72 22 27 1 73 73 28 1 74 29 27 2 75 29 34 1 76 79 34 1 77 28 72 1 78 28 71 1 79 27 42 1 80 78 34 1 81 34 77 1