@MOLECULE (1s,3e,5r,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylene]-1-[(2r)-2-isopropenyl-5-methyl-4-hexen-1-yl]-6,6-dimethyl-5,7-bis(3-methyl-2-buten-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione 94 96 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.0215 0.1937 -1.3255 C.3 1 UNL1 -0.1792 2 C -1.1848 2.4335 -0.9417 C.3 1 UNL1 -0.1332 3 C -1.4349 0.4713 0.7461 C.3 1 UNL1 -0.1612 4 C -3.7774 -0.5771 1.0487 C.3 1 UNL1 -0.1183 5 C 3.7912 -1.7986 1.3974 C.ar 1 UNL1 -0.2068 6 C 4.2911 0.4349 0.5651 C.ar 1 UNL1 -0.0295 7 C 5.5251 -0.0032 0.0813 C.ar 1 UNL1 -0.2323 8 C -2.4153 -0.2481 1.6882 C.3 1 UNL1 -0.2717 9 C 0.5352 -0.8467 -2.3416 C.3 1 UNL1 -0.2436 10 C -0.0679 3.3089 -0.3395 C.3 1 UNL1 -0.2984 11 C -4.3456 -1.8847 1.6545 C.3 1 UNL1 -0.2669 12 C 0.2223 2.1023 -3.0241 C.3 1 UNL1 -0.4725 13 C -1.9296 0.8948 -2.7752 C.3 1 UNL1 -0.4711 14 C -4.9739 1.1163 2.5705 C.3 1 UNL1 -0.4627 15 C 0.0070 -3.8299 -2.1163 C.3 1 UNL1 -0.4627 16 C 2.2631 -4.0612 -1.0121 C.3 1 UNL1 -0.4659 17 C 2.0402 5.3650 -0.0862 C.3 1 UNL1 -0.4552 18 C 0.3095 7.1574 -0.5188 C.3 1 UNL1 -0.4546 19 C -4.2522 -3.5852 -0.8212 C.3 1 UNL1 -0.4633 20 C -6.7670 -3.4120 -0.9615 C.3 1 UNL1 -0.4570 21 H 2.6951 -0.5287 3.5103 H 1 UNL1 0.3323 22 H 4.7899 -4.1171 1.3907 H 1 UNL1 0.3410 23 H 7.2365 -2.6954 -0.0962 H 1 UNL1 0.3454 24 C 3.4363 -0.4524 1.2151 C.ar 1 UNL1 -0.1711 25 C 5.0098 -2.2308 0.9088 C.ar 1 UNL1 0.1157 26 C 5.8849 -1.3366 0.2486 C.ar 1 UNL1 0.2504 27 O -1.4881 -1.5196 -0.5848 O.2 1 UNL1 -0.4545 28 O 2.2220 1.0688 -0.9967 O.2 1 UNL1 -0.4786 29 O -0.2975 1.3564 2.6459 O.2 1 UNL1 -0.4268 30 O 1.8933 -0.2028 3.0209 O.2 1 UNL1 -0.4198 31 O 5.4724 -3.5089 1.0154 O.3 1 UNL1 -0.4875 32 O 7.0834 -1.7209 -0.2401 O.3 1 UNL1 -0.4368 33 C 2.1271 -0.0137 1.7077 C.2 1 UNL1 0.4340 34 C -4.7885 0.5307 1.2095 C.2 1 UNL1 0.0842 35 C 1.2445 -3.1549 -1.6301 C.2 1 UNL1 0.0830 36 C 0.6140 5.7028 -0.3720 C.2 1 UNL1 0.0349 37 C -5.5144 -3.0567 -0.2265 C.2 1 UNL1 0.0550 38 C 1.4682 -1.8376 -1.7229 C.2 1 UNL1 -0.2617 39 C -0.3418 4.7700 -0.4865 C.2 1 UNL1 -0.2217 40 C -5.5539 -2.3133 0.8875 C.2 1 UNL1 -0.2367 41 C -2.0214 1.7665 0.1670 C.3 1 UNL1 -0.2910 42 C -5.4992 0.9651 0.1634 C.2 1 UNL1 -0.4140 43 C -1.0191 -0.4296 -0.4051 C.2 1 UNL1 0.4807 44 C 1.2159 0.6345 -0.4887 C.2 1 UNL1 0.5368 45 C -0.1921 0.8182 1.5744 C.2 1 UNL1 0.5094 46 C 1.0972 0.4637 0.9676 C.2 1 UNL1 -0.4770 47 C -0.6908 1.4057 -2.0078 C.3 1 UNL1 0.1163 48 H -1.8823 3.1214 -1.4923 H 1 UNL1 0.1488 49 H -2.1890 2.4902 0.9928 H 1 UNL1 0.1663 50 H -3.0378 1.5602 -0.2316 H 1 UNL1 0.1667 51 H -1.9360 -1.1902 2.0302 H 1 UNL1 0.1538 52 H -2.5529 0.3591 2.6060 H 1 UNL1 0.1654 53 H -0.3337 -1.3527 -2.8119 H 1 UNL1 0.1598 54 H 1.0730 -0.3254 -3.1641 H 1 UNL1 0.1587 55 H 0.3090 1.5331 -3.9553 H 1 UNL1 0.1457 56 H -0.1594 3.0960 -3.2847 H 1 UNL1 0.1503 57 H 1.2452 2.2412 -2.6460 H 1 UNL1 0.1725 58 H -2.6534 0.3951 -2.1219 H 1 UNL1 0.1537 59 H -2.4525 1.7214 -3.2686 H 1 UNL1 0.1492 60 H -1.6537 0.1789 -3.5565 H 1 UNL1 0.1498 61 H 0.0736 3.0878 0.7417 H 1 UNL1 0.1636 62 H 0.9136 3.0702 -0.8020 H 1 UNL1 0.1661 63 H -3.6182 -0.7717 -0.0455 H 1 UNL1 0.1622 64 H 2.4047 -1.4078 -1.3650 H 1 UNL1 0.1555 65 H -1.3758 5.0425 -0.6782 H 1 UNL1 0.1451 66 H -3.5646 -2.6728 1.6281 H 1 UNL1 0.1504 67 H -4.5885 -1.7403 2.7238 H 1 UNL1 0.1372 68 H -6.4954 -1.9449 1.2872 H 1 UNL1 0.1459 69 H -4.2230 1.8973 2.7666 H 1 UNL1 0.1636 70 H -5.9607 1.5825 2.6911 H 1 UNL1 0.1512 71 H -4.8769 0.3629 3.3637 H 1 UNL1 0.1555 72 H -5.4044 0.5663 -0.8321 H 1 UNL1 0.1467 73 H -6.2445 1.7382 0.2261 H 1 UNL1 0.1458 74 H -0.1246 -3.6979 -3.1986 H 1 UNL1 0.1517 75 H -0.0009 -4.9071 -1.9169 H 1 UNL1 0.1433 76 H -0.8888 -3.4064 -1.6266 H 1 UNL1 0.1868 77 H 3.1687 -3.5271 -0.6968 H 1 UNL1 0.1467 78 H 1.8478 -4.5698 -0.1316 H 1 UNL1 0.1515 79 H 2.5803 -4.8375 -1.7229 H 1 UNL1 0.1561 80 H 2.4744 4.7550 -0.8933 H 1 UNL1 0.1592 81 H 2.6743 6.2520 0.0251 H 1 UNL1 0.1463 82 H 2.1311 4.7819 0.8429 H 1 UNL1 0.1599 83 H 0.5511 7.7068 0.4022 H 1 UNL1 0.1542 84 H 0.8981 7.6054 -1.3317 H 1 UNL1 0.1526 85 H -0.7480 7.3506 -0.7413 H 1 UNL1 0.1489 86 H 3.1067 -2.4883 1.8877 H 1 UNL1 0.1688 87 H 3.9921 1.4787 0.4170 H 1 UNL1 0.1879 88 H 6.1999 0.6778 -0.4366 H 1 UNL1 0.1852 89 H -3.4645 -2.8133 -0.8633 H 1 UNL1 0.1776 90 H -3.8492 -4.4116 -0.2182 H 1 UNL1 0.1555 91 H -4.3868 -3.9606 -1.8417 H 1 UNL1 0.1466 92 H -6.7713 -2.9647 -1.9657 H 1 UNL1 0.1542 93 H -6.8618 -4.4994 -1.0839 H 1 UNL1 0.1524 94 H -7.6725 -3.0616 -0.4498 H 1 UNL1 0.1495 @BOND 1 55 12 1 2 60 13 1 3 56 12 1 4 59 13 1 5 74 15 1 6 54 9 1 7 12 57 1 8 12 47 1 9 53 9 1 10 13 58 1 11 13 47 1 12 9 38 1 13 9 1 1 14 15 75 1 15 15 35 1 16 15 76 1 17 47 1 1 18 47 2 1 19 92 20 1 20 91 19 1 21 38 35 2 22 38 64 1 23 79 16 1 24 35 16 1 25 48 2 1 26 84 18 1 27 1 44 1 28 1 43 1 29 93 20 1 30 16 77 1 31 16 78 1 32 28 44 2 33 20 94 1 34 20 37 1 35 2 10 1 36 2 41 1 37 80 17 1 38 89 19 1 39 72 42 1 40 19 37 1 41 19 90 1 42 62 10 1 43 85 18 1 44 65 39 1 45 27 43 2 46 18 36 1 47 18 83 1 48 44 46 1 49 39 36 2 50 39 10 1 51 88 7 1 52 43 3 1 53 36 17 1 54 10 61 1 55 32 23 1 56 32 26 1 57 50 41 1 58 37 40 2 59 17 81 1 60 17 82 1 61 63 4 1 62 7 26 ar 63 7 6 ar 64 42 73 1 65 42 34 2 66 41 3 1 67 41 49 1 68 26 25 ar 69 87 6 1 70 6 24 ar 71 3 45 1 72 3 8 1 73 40 68 1 74 40 11 1 75 25 31 1 76 25 5 ar 77 46 45 1 78 46 33 2 79 31 22 1 80 4 34 1 81 4 11 1 82 4 8 1 83 34 14 1 84 24 5 ar 85 24 33 1 86 5 86 1 87 45 29 2 88 66 11 1 89 11 67 1 90 8 51 1 91 8 52 1 92 33 30 1 93 14 70 1 94 14 69 1 95 14 71 1 96 30 21 1