@MOLECULE methyl (1beta,11beta,12alpha,15beta)-15-acetoxy-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate 34 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -6.1952 0.6566 -0.0141 O.2 1 UNL1 -0.3663 2 O 2.7131 -2.9140 0.4243 O.2 1 UNL1 -0.1588 3 C -4.9618 -1.3708 0.1530 C.2 1 UNL1 0.2436 4 C 1.2141 -0.8198 0.5068 C.2 1 UNL1 -0.1481 5 C -1.9028 -2.6005 0.2949 C.2 1 UNL1 -0.4078 6 O 1.6892 -0.9225 -2.2903 O.2 1 UNL1 -0.5090 7 O 0.4865 -3.0154 0.3995 O.2 1 UNL1 -0.1606 8 C -4.0400 -2.2672 0.1872 C.2 1 UNL1 -0.3572 9 C -5.1528 0.0567 0.0492 C.2 1 UNL1 0.3807 10 C 1.5641 -2.1438 0.4664 C.2 1 UNL1 0.2042 11 C -3.7864 0.6102 0.0328 C.2 1 UNL1 -0.0912 12 C -0.7895 1.6109 -0.0347 C.2 1 UNL1 0.1076 13 C 0.4580 2.1439 0.0823 C.ar 1 UNL1 0.0819 14 C 3.3993 0.1141 1.4105 C.3 1 UNL1 0.4357 15 C -0.6171 -2.1988 0.3513 C.2 1 UNL1 0.2321 16 C -2.7972 -1.4988 0.1800 C.3 1 UNL1 -0.0926 17 C -1.1810 0.2349 0.1496 C.2 1 UNL1 0.0592 18 C 2.0765 0.3053 0.7034 C.3 1 UNL1 -0.0987 19 C -2.5964 -0.1240 0.1089 C.2 1 UNL1 -0.0168 20 C 1.7225 1.5777 0.4560 C.ar 1 UNL1 -0.1819 21 C -0.2511 -0.7821 0.3373 C.3 1 UNL1 -0.0769 22 C -3.0376 -3.5834 0.3013 C.3 1 UNL1 0.6351 23 C -2.9424 2.7992 -0.4045 C.3 1 UNL1 0.5528 24 O 0.5916 3.5009 -0.1353 O.2 1 UNL1 0.0468 25 O -1.6763 2.5819 -0.4032 O.2 1 UNL1 -0.4420 26 O -3.8772 1.9517 -0.1690 O.2 1 UNL1 -0.3461 27 C 2.6554 2.7299 0.5315 C.ar 1 UNL1 0.5060 28 O 1.9645 3.8712 0.1701 O.2 1 UNL1 -0.1476 29 O 3.8176 2.7808 0.8101 O.2 1 UNL1 -0.3762 30 C 1.3129 -0.4408 -3.2568 C.2 1 UNL1 0.5087 31 O 4.3226 -0.5406 0.8690 O.3 1 UNL1 -0.4110 32 C 4.3200 -1.2622 -0.3689 C.2 1 UNL1 0.3487 33 O 4.7779 -0.7765 -1.3450 O.2 1 UNL1 -0.2882 34 C 3.8586 -2.6469 0.0056 C.3 1 UNL1 0.3340 @BOND 1 30 6 2 2 33 32 2 3 23 25 1 4 23 26 1 5 25 12 1 6 32 34 1 7 32 31 1 8 26 11 1 9 24 13 ar 10 24 28 ar 11 12 13 1 12 12 17 2 13 1 9 2 14 34 2 1 15 11 9 1 16 11 19 2 17 9 3 1 18 13 20 ar 19 19 17 1 20 19 16 1 21 17 21 1 22 3 8 2 23 28 27 ar 24 16 8 1 25 16 5 1 26 8 22 1 27 5 22 1 28 5 15 2 29 21 15 1 30 21 4 1 31 15 7 1 32 7 10 1 33 2 10 1 34 20 27 ar 35 20 18 1 36 10 4 2 37 4 18 1 38 27 29 2 39 18 14 1 40 31 14 1