@MOLECULE 4-({(3's,4r,6'r)-7-acetoxy-4-[(2e,4e,6e)-2,4,6-decatrienoyloxy]-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3'-yl}oxy)-4-oxobutanoic acid 79 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.2241 1.9156 -0.8314 O.3 1 UNL1 -0.3660 2 O -1.0086 1.5241 1.0608 O.2 1 UNL1 -0.4430 3 O 1.3224 2.1174 -0.8233 O.3 1 UNL1 -0.4401 4 O -0.6334 0.3789 -2.3613 O.3 1 UNL1 -0.4054 5 O -4.2508 -3.5916 1.1429 O.3 1 UNL1 -0.3861 6 O -3.3087 -1.5011 2.6166 O.2 1 UNL1 -0.4343 7 O -3.8640 -3.2935 -1.5266 O.2 1 UNL1 -0.3926 8 O 3.3616 1.6749 -0.2780 O.2 1 UNL1 -0.4600 9 O 0.3845 0.2421 -4.2703 O.2 1 UNL1 -0.4142 10 O -6.3770 -3.7818 1.4552 O.2 1 UNL1 -0.4415 11 O 0.1112 3.3248 4.0471 O.3 1 UNL1 -0.5509 12 O 0.0481 4.6400 2.2468 O.2 1 UNL1 -0.5234 13 C -0.9531 1.6224 -0.3962 C.3 1 UNL1 0.3756 14 C 0.0675 2.7528 -0.6397 C.3 1 UNL1 0.0617 15 C -0.5948 0.2249 -0.9628 C.3 1 UNL1 0.0520 16 C -0.2854 3.4312 -1.9631 C.3 1 UNL1 -0.2969 17 C -2.5677 3.3102 -0.8531 C.3 1 UNL1 0.1289 18 C -1.6843 4.0503 -1.8712 C.3 1 UNL1 -0.3217 19 C -1.6301 -0.7695 -0.5118 C.2 1 UNL1 0.1000 20 C -2.0313 -0.6084 0.8728 C.2 1 UNL1 -0.3941 21 C -4.0360 3.2822 -1.2550 C.3 1 UNL1 -0.4684 22 C -1.7019 0.5064 1.5741 C.2 1 UNL1 0.2916 23 C -3.0941 -2.9251 0.7074 C.3 1 UNL1 0.0904 24 C -2.1171 -1.7284 -1.3118 C.2 1 UNL1 -0.3177 25 C -2.8518 -1.6428 1.5089 C.2 1 UNL1 0.4494 26 C -3.1050 -2.6935 -0.8120 C.2 1 UNL1 0.4242 27 C 2.3907 2.3329 -0.0060 C.2 1 UNL1 0.6171 28 C -1.9706 -3.9127 1.0372 C.3 1 UNL1 -0.4502 29 C 0.3893 -0.1446 -3.1345 C.2 1 UNL1 0.6013 30 C 2.3230 3.3220 1.1204 C.3 1 UNL1 -0.3752 31 C 1.5688 2.7362 2.3134 C.3 1 UNL1 -0.3326 32 C 1.2933 -1.1155 -2.5112 C.2 1 UNL1 -0.3602 33 C -5.5132 -3.0578 1.0370 C.2 1 UNL1 0.6304 34 C -5.7256 -1.7029 0.4571 C.3 1 UNL1 -0.5545 35 C 2.5089 -0.7620 -2.0692 C.2 1 UNL1 -0.0153 36 C 0.5196 3.6844 2.8072 C.2 1 UNL1 0.6540 37 C 3.4222 -1.7069 -1.4509 C.2 1 UNL1 -0.2266 38 C 4.5239 -1.2880 -0.8008 C.2 1 UNL1 -0.0736 39 C 5.4606 -2.2021 -0.1705 C.2 1 UNL1 -0.2249 40 C 6.5578 -1.7643 0.4654 C.2 1 UNL1 -0.0947 41 C 7.5394 -2.6782 1.1181 C.3 1 UNL1 -0.2925 42 C 8.9746 -2.3113 0.7062 C.3 1 UNL1 -0.2409 43 C 9.9821 -3.2698 1.3383 C.3 1 UNL1 -0.4407 44 H 0.9090 -2.1343 -2.4670 H 1 UNL1 0.1903 45 H 2.8608 0.2785 -2.1402 H 1 UNL1 0.1744 46 H 3.1726 -2.7641 -1.5359 H 1 UNL1 0.1600 47 H 4.7571 -0.2193 -0.7192 H 1 UNL1 0.1649 48 H 5.2313 -3.2656 -0.2466 H 1 UNL1 0.1566 49 H 6.7922 -0.7017 0.5426 H 1 UNL1 0.1459 50 H -0.5926 3.9132 4.4229 H 1 UNL1 0.3623 51 H 0.0743 3.4803 0.2028 H 1 UNL1 0.1703 52 H 0.4214 -0.0761 -0.5949 H 1 UNL1 0.1802 53 H -0.2487 2.6819 -2.7900 H 1 UNL1 0.1936 54 H 0.4720 4.1914 -2.2263 H 1 UNL1 0.1591 55 H -2.4296 3.7140 0.1744 H 1 UNL1 0.1283 56 H -2.1549 4.0275 -2.8755 H 1 UNL1 0.1678 57 H -1.6214 5.1193 -1.5924 H 1 UNL1 0.1517 58 H -4.1811 2.7079 -2.1828 H 1 UNL1 0.1740 59 H -4.4260 4.2931 -1.4143 H 1 UNL1 0.1588 60 H -4.6501 2.7961 -0.4855 H 1 UNL1 0.1613 61 H -1.9163 0.7030 2.6288 H 1 UNL1 0.1839 62 H -1.8517 -1.8166 -2.3656 H 1 UNL1 0.1970 63 H -1.9677 -4.1491 2.1126 H 1 UNL1 0.1769 64 H -0.9849 -3.5237 0.7628 H 1 UNL1 0.1597 65 H -2.1294 -4.8680 0.5133 H 1 UNL1 0.1785 66 H 1.8807 4.2875 0.7788 H 1 UNL1 0.1991 67 H 3.3631 3.5952 1.4172 H 1 UNL1 0.1900 68 H 2.2704 2.4746 3.1392 H 1 UNL1 0.1940 69 H 1.0796 1.7625 2.0626 H 1 UNL1 0.2027 70 H -5.4168 -1.6465 -0.5983 H 1 UNL1 0.1929 71 H -5.2022 -0.9165 1.0178 H 1 UNL1 0.1821 72 H -6.7994 -1.4446 0.4810 H 1 UNL1 0.1922 73 H 7.3395 -3.7405 0.8710 H 1 UNL1 0.1508 74 H 7.4337 -2.6108 2.2222 H 1 UNL1 0.1534 75 H 9.2028 -1.2705 1.0043 H 1 UNL1 0.1349 76 H 9.0662 -2.3384 -0.3973 H 1 UNL1 0.1413 77 H 9.9225 -3.2545 2.4321 H 1 UNL1 0.1431 78 H 11.0092 -3.0040 1.0622 H 1 UNL1 0.1443 79 H 9.8139 -4.3027 1.0128 H 1 UNL1 0.1452 @BOND 1 9 29 2 2 29 32 1 3 29 4 1 4 56 18 1 5 53 16 1 6 32 44 1 7 32 35 2 8 62 24 1 9 4 15 1 10 54 16 1 11 58 21 1 12 45 35 1 13 35 37 1 14 16 18 1 15 16 14 1 16 18 57 1 17 18 17 1 18 46 37 1 19 7 26 2 20 37 38 2 21 59 21 1 22 24 26 1 23 24 19 2 24 21 17 1 25 21 60 1 26 15 52 1 27 15 19 1 28 15 13 1 29 17 1 1 30 17 55 1 31 1 13 1 32 3 14 1 33 3 27 1 34 26 23 1 35 38 47 1 36 38 39 1 37 14 13 1 38 14 51 1 39 70 34 1 40 19 20 1 41 76 42 1 42 13 2 1 43 8 27 2 44 48 39 1 45 39 40 2 46 27 30 1 47 34 72 1 48 34 71 1 49 34 33 1 50 40 49 1 51 40 41 1 52 65 28 1 53 42 75 1 54 42 41 1 55 42 43 1 56 23 28 1 57 23 5 1 58 23 25 1 59 64 28 1 60 66 30 1 61 73 41 1 62 20 25 1 63 20 22 2 64 79 43 1 65 33 5 1 66 33 10 2 67 28 63 1 68 2 22 1 69 78 43 1 70 41 74 1 71 30 67 1 72 30 31 1 73 43 77 1 74 25 6 2 75 22 61 1 76 69 31 1 77 12 36 2 78 31 36 1 79 31 68 1 80 36 11 1 81 11 50 1