@MOLECULE methyl (1beta,8xi,11beta,12alpha,15beta)-15-(hexanoyloxy)-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate 38 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.6625 -0.9355 -2.8291 O.3 1 UNL1 -0.0460 2 O -0.1818 -2.4609 1.2131 O.3 1 UNL1 -0.3403 3 O -2.3760 2.7615 0.1303 O.2 1 UNL1 -0.3424 4 O -0.2495 3.1738 -1.6480 O.2 1 UNL1 -0.3957 5 O 2.6678 -0.2799 0.7699 O.2 1 UNL1 -0.5111 6 O -4.4200 1.6012 -1.0746 O.2 1 UNL1 -0.3042 7 O 2.1476 3.3425 1.1018 O.2 1 UNL1 -0.4737 8 O 3.1359 2.0315 -1.0573 O.2 1 UNL1 -0.1545 9 O 1.8288 -2.6884 1.9961 O.2 1 UNL1 -0.2905 10 O -6.6238 0.4998 0.8323 O.2 1 UNL1 -0.2952 11 O 4.1351 0.0917 3.0978 O.3 2 UNL2 -0.2359 12 C -0.8136 -0.5170 -0.2435 C.3 1 UNL1 0.1446 13 C -1.9201 0.4560 0.1263 C.3 1 UNL1 -0.4534 14 C 0.5247 0.0030 -0.0852 C.3 1 UNL1 -0.4288 15 C -3.3764 -0.0550 0.2897 C.3 1 UNL1 -0.4378 16 C 0.7831 1.3143 -0.6447 C.2 1 UNL1 -0.4344 17 C -1.0919 -1.8458 0.4888 C.3 1 UNL1 0.2792 18 C -1.6378 1.8885 -0.2306 C.2 1 UNL1 0.3914 19 C -3.5074 -1.5525 0.1230 C.2 1 UNL1 0.1975 20 C -0.8539 -0.7741 -1.7249 C.3 1 UNL1 0.5340 21 C -0.3087 2.2103 -0.9254 C.2 1 UNL1 0.4158 22 C -2.3690 -2.1704 0.3792 C.3 1 UNL1 -0.3764 23 C 1.5180 -0.6631 0.6375 C.2 1 UNL1 0.4336 24 C -4.5255 0.6878 -0.3149 C.2 1 UNL1 0.3625 25 C -2.6175 0.4233 1.5093 C.3 1 UNL1 0.6115 26 C -4.7364 -2.1044 -0.3889 C.2 1 UNL1 -0.6847 27 C 2.0564 1.7039 -0.8478 C.1 1 UNL1 0.6233 28 C 1.1597 -1.9710 1.3311 C.2 1 UNL1 0.4671 29 C -5.8356 -0.0048 0.0803 C.2 1 UNL1 0.2321 30 C -5.9191 -1.3403 -0.5134 C.3 1 UNL1 0.0956 31 C -4.9477 -3.3694 -0.8192 C.3 1 UNL1 0.7123 32 C 4.6654 -0.1931 2.1051 C.1 2 UNL2 0.5475 33 C 2.1256 3.7723 2.1584 C.2 1 UNL1 0.4755 34 C 5.3023 -0.5055 1.0220 C.1 2 UNL2 -0.3194 35 C 5.8916 -0.7946 -0.0663 C.1 2 UNL2 0.0396 36 C 6.4858 -1.0827 -1.1696 C.1 2 UNL2 0.1881 37 C 7.0753 -1.3701 -2.2711 C.1 2 UNL2 -0.5921 38 C 7.6698 -1.6529 -3.3782 C.1 2 UNL2 0.3655 @BOND 1 38 37 3 2 1 20 1 3 37 36 1 4 20 12 1 5 4 21 2 6 36 35 3 7 6 24 2 8 8 27 2 9 21 16 1 10 21 18 1 11 27 16 2 12 31 26 1 13 16 14 1 14 30 26 1 15 30 29 1 16 26 19 2 17 24 29 1 18 24 15 1 19 12 14 1 20 12 13 1 21 12 17 1 22 18 13 1 23 18 3 2 24 14 23 1 25 35 34 1 26 29 10 2 27 19 15 1 28 19 22 1 29 13 15 1 30 13 25 1 31 15 25 1 32 22 17 1 33 17 2 1 34 23 5 2 35 23 28 1 36 34 32 3 37 7 33 2 38 2 28 1 39 28 9 2 40 32 11 1