@MOLECULE methyl (11beta,12alpha,13beta,15beta)-15-{[(2e)-3,4-dimethyl-2-pentenoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate 75 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.2911 -0.8490 -1.1438 C.3 1 UNL1 -0.0487 2 C -1.7703 -0.4195 0.2620 C.3 1 UNL1 -0.1755 3 C 0.2682 -0.9112 -1.1553 C.3 1 UNL1 -0.2114 4 C 0.4497 -2.1546 -0.2742 C.3 1 UNL1 0.1221 5 C -1.7120 0.1072 -2.2532 C.3 1 UNL1 0.1292 6 C -3.2564 0.0123 0.3228 C.3 1 UNL1 -0.0204 7 C -3.5146 1.0692 -0.7919 C.3 1 UNL1 -0.1283 8 C -1.3582 -1.4405 1.3603 C.3 1 UNL1 0.1072 9 C 0.1051 -1.9443 1.2180 C.3 1 UNL1 0.0597 10 C 0.8096 0.4533 -0.7860 C.3 1 UNL1 0.0058 11 C -4.9651 1.6165 -0.7760 C.3 1 UNL1 -0.0784 12 C -4.2502 -1.1415 0.2811 C.3 1 UNL1 -0.4550 13 C -5.0428 2.9192 -1.5859 C.3 1 UNL1 -0.4490 14 C 3.0985 -4.6426 0.2876 C.3 1 UNL1 -0.1729 15 C 4.7718 2.7009 1.5476 C.3 1 UNL1 -0.4827 16 C 7.2417 2.9564 -0.3139 C.3 1 UNL1 -0.4442 17 C 7.4244 1.2142 1.5140 C.3 1 UNL1 -0.4450 18 H -1.8904 -3.2590 0.7724 H 1 UNL1 0.3327 19 H 1.0177 -0.2039 1.6131 H 1 UNL1 0.3294 20 H -6.0569 2.1561 3.0303 H 1 UNL1 0.3161 21 O -2.6615 0.8718 2.5039 O.2 1 UNL1 -0.3919 22 O 2.5508 -2.6629 -1.4006 O.2 1 UNL1 -0.4761 23 O 0.8326 2.4847 -2.1105 O.2 1 UNL1 -0.3925 24 O 2.3397 1.5259 1.0182 O.2 1 UNL1 -0.5453 25 C -3.1903 0.4834 -2.1691 C.3 1 UNL1 -0.3089 26 O -2.1945 -2.5679 1.3988 O.3 1 UNL1 -0.5611 27 O 1.0345 -1.1515 1.8801 O.3 1 UNL1 -0.5211 28 O -5.2107 1.6442 2.9784 O.2 1 UNL1 -0.4239 29 C 1.7644 -2.8772 -0.5186 C.2 1 UNL1 0.5710 30 C 2.9236 1.0486 0.0715 C.2 1 UNL1 0.6453 31 C 5.2182 1.7495 0.4996 C.2 1 UNL1 0.2034 32 O 2.2139 0.4230 -0.9298 O.3 1 UNL1 -0.3757 33 O 1.9127 -3.8596 0.3967 O.3 1 UNL1 -0.3807 34 C -3.4869 0.7750 1.6374 C.2 1 UNL1 0.4304 35 C 0.2611 1.4921 -1.7644 C.2 1 UNL1 0.5589 36 C -4.8041 1.4724 1.6982 C.2 1 UNL1 0.1236 37 C 6.6979 1.6312 0.2302 C.3 1 UNL1 -0.1041 38 C 4.3460 0.9956 -0.2002 C.2 1 UNL1 -0.3997 39 O -1.0276 1.3573 -2.1958 O.3 1 UNL1 -0.4487 40 C -5.4679 1.8802 0.6096 C.2 1 UNL1 -0.3036 41 C -1.5830 -2.3278 -1.4463 C.3 1 UNL1 -0.0623 42 O -0.5576 -3.0692 -0.7608 O.3 1 UNL1 -0.4021 43 H -1.2078 0.5248 0.5301 H 1 UNL1 0.1621 44 H 0.6629 -1.1654 -2.1796 H 1 UNL1 0.1960 45 H -1.4580 -0.3044 -3.2605 H 1 UNL1 0.1359 46 H -2.8216 1.9342 -0.6104 H 1 UNL1 0.1669 47 H -1.5056 -0.9923 2.3778 H 1 UNL1 0.1867 48 H 0.2101 -2.9192 1.7705 H 1 UNL1 0.1849 49 H -2.5406 -2.7024 -1.0505 H 1 UNL1 0.1559 50 H -1.4954 -2.5861 -2.5138 H 1 UNL1 0.1356 51 H 0.5179 0.7815 0.2535 H 1 UNL1 0.1866 52 H -3.4224 1.2269 -2.9613 H 1 UNL1 0.1646 53 H -3.8194 -0.3996 -2.3833 H 1 UNL1 0.1508 54 H -5.6401 0.8571 -1.2507 H 1 UNL1 0.1449 55 H -4.1544 -1.7872 1.1715 H 1 UNL1 0.1876 56 H -5.2897 -0.7945 0.2591 H 1 UNL1 0.1485 57 H -4.1012 -1.7813 -0.5928 H 1 UNL1 0.1468 58 H -6.4084 2.4178 0.6694 H 1 UNL1 0.1610 59 H -4.7014 2.7801 -2.6175 H 1 UNL1 0.1469 60 H -6.0686 3.3001 -1.6320 H 1 UNL1 0.1449 61 H -4.4189 3.7044 -1.1403 H 1 UNL1 0.1578 62 H 3.1388 -5.1372 -0.6883 H 1 UNL1 0.1396 63 H 3.9814 -4.0115 0.4359 H 1 UNL1 0.1432 64 H 2.9842 -5.3689 1.1013 H 1 UNL1 0.1496 65 H 4.6552 0.3102 -0.9913 H 1 UNL1 0.1964 66 H 6.8782 0.8388 -0.5437 H 1 UNL1 0.1495 67 H 4.2816 2.1666 2.3846 H 1 UNL1 0.1915 68 H 5.5768 3.3107 1.9713 H 1 UNL1 0.1557 69 H 3.9970 3.3919 1.1670 H 1 UNL1 0.1871 70 H 7.1238 3.7766 0.4028 H 1 UNL1 0.1489 71 H 8.3101 2.8770 -0.5441 H 1 UNL1 0.1466 72 H 6.7264 3.2493 -1.2373 H 1 UNL1 0.1538 73 H 6.9791 0.3102 1.9486 H 1 UNL1 0.1525 74 H 8.4800 0.9985 1.3161 H 1 UNL1 0.1461 75 H 7.3910 1.9969 2.2791 H 1 UNL1 0.1490 @BOND 1 45 5 1 2 52 25 1 3 59 13 1 4 50 41 1 5 53 25 1 6 5 39 1 7 5 25 1 8 5 1 1 9 39 35 1 10 44 3 1 11 25 7 1 12 23 35 2 13 35 10 1 14 60 13 1 15 13 61 1 16 13 11 1 17 41 1 1 18 41 49 1 19 41 42 1 20 22 29 2 21 54 11 1 22 72 16 1 23 3 1 1 24 3 10 1 25 3 4 1 26 1 2 1 27 65 38 1 28 32 10 1 29 32 30 1 30 7 11 1 31 7 46 1 32 7 6 1 33 10 51 1 34 11 40 1 35 42 4 1 36 62 14 1 37 57 12 1 38 71 16 1 39 66 37 1 40 29 4 1 41 29 33 1 42 16 37 1 43 16 70 1 44 4 9 1 45 38 30 1 46 38 31 2 47 30 24 2 48 37 31 1 49 37 17 1 50 56 12 1 51 2 6 1 52 2 43 1 53 2 8 1 54 12 6 1 55 12 55 1 56 14 33 1 57 14 63 1 58 14 64 1 59 6 34 1 60 31 15 1 61 40 58 1 62 40 36 2 63 18 26 1 64 69 15 1 65 9 8 1 66 9 48 1 67 9 27 1 68 74 17 1 69 8 26 1 70 8 47 1 71 17 73 1 72 17 75 1 73 15 68 1 74 15 67 1 75 19 27 1 76 34 36 1 77 34 21 2 78 36 28 1 79 28 20 1