@MOLECULE (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-5-(3-hydroxy-3-methyl-butyl)-1-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-6,6-dimethyl-7-(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione 97 99 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0559 0.5384 -2.9530 O.2 1 UNL11 -0.4269 2 O -2.0088 -1.3817 -0.1664 O.2 1 UNL11 -0.4805 3 O 2.2600 -0.5977 1.3053 O.2 1 UNL11 -0.5606 4 O -3.4462 1.4206 -3.9005 O.3 1 UNL11 -0.5784 5 O 0.3831 -0.1418 2.9231 O.2 1 UNL11 -0.4691 6 O -4.7838 1.8273 1.1622 O.3 1 UNL11 -0.4351 7 O -5.7402 0.7303 3.3430 O.3 1 UNL11 -0.4169 8 C -0.0100 -2.4706 -2.3509 C.3 1 UNL11 0.1134 9 C -0.3956 -1.0280 -1.8740 C.3 1 UNL11 -0.1902 10 C 1.2224 -3.0383 -1.5712 C.3 1 UNL11 -0.1335 11 C 1.9623 -0.5849 -1.0460 C.3 1 UNL11 -0.1547 12 C 2.3784 -2.0203 -1.4347 C.3 1 UNL11 -0.2851 13 C 0.8732 -0.2189 -2.0404 C.2 1 UNL11 0.4725 14 C -1.5278 -0.4014 -2.7088 C.3 1 UNL11 -0.2427 15 C 3.1541 0.3829 -1.1540 C.3 1 UNL11 -0.2632 16 C -0.8810 -1.0274 -0.4257 C.2 1 UNL11 0.5332 17 C 0.3915 -2.4293 -3.8420 C.3 1 UNL11 -0.4749 18 C -1.2143 -3.4111 -2.2312 C.3 1 UNL11 -0.4690 19 C 1.4551 -0.6007 0.3767 C.2 1 UNL11 0.5645 20 C 0.8599 -3.6772 -0.2168 C.3 1 UNL11 -0.2884 21 C 0.0306 -0.5938 0.6308 C.2 1 UNL11 -0.5818 22 C -1.7796 1.0602 -2.3142 C.3 1 UNL11 -0.3071 23 C 2.9427 1.7312 -0.4316 C.3 1 UNL11 -0.1337 24 C -3.2466 1.4848 -2.4974 C.3 1 UNL11 0.3581 25 C 2.0465 -4.3232 0.4208 C.2 1 UNL11 -0.2418 26 C -0.4347 -0.2818 1.8926 C.2 1 UNL11 0.5221 27 C 4.2426 2.5655 -0.5249 C.3 1 UNL11 -0.2716 28 C 1.7708 2.5122 -0.9693 C.2 1 UNL11 0.1096 29 C -4.2510 0.5587 -1.8056 C.3 1 UNL11 -0.5345 30 C -3.4296 2.9452 -2.0479 C.3 1 UNL11 -0.5234 31 C 2.2916 -4.3150 1.7380 C.2 1 UNL11 0.0605 32 C -1.8241 -0.0334 2.2866 C.ar 1 UNL11 -0.0971 33 C 4.1137 3.8012 0.3057 C.2 1 UNL11 -0.2302 34 C 1.8899 3.0880 -2.3401 C.3 1 UNL11 -0.4563 35 C 0.6767 2.7078 -0.2246 C.2 1 UNL11 -0.4301 36 C 1.4088 -3.6435 2.7370 C.3 1 UNL11 -0.4582 37 C 3.5035 -4.9804 2.3043 C.3 1 UNL11 -0.4601 38 C -2.6259 0.7934 1.4853 C.ar 1 UNL11 -0.1784 39 C 4.2428 3.8460 1.6380 C.2 1 UNL11 0.0548 40 C -2.3217 -0.5970 3.4574 C.ar 1 UNL11 -0.0678 41 C -3.9371 1.0317 1.8620 C.ar 1 UNL11 0.1725 42 C -3.6439 -0.3593 3.8407 C.ar 1 UNL11 -0.2914 43 C 4.5653 2.6715 2.4999 C.3 1 UNL11 -0.4581 44 C 4.0561 5.1286 2.3857 C.3 1 UNL11 -0.4574 45 C -4.4506 0.4493 3.0477 C.ar 1 UNL11 0.2374 46 H 1.6234 -3.8786 -2.2023 H 1 UNL11 0.1447 47 H 2.9342 -1.9782 -2.3931 H 1 UNL11 0.1509 48 H 3.1096 -2.3951 -0.6858 H 1 UNL11 0.1733 49 H -1.2842 -0.4378 -3.7894 H 1 UNL11 0.1596 50 H -2.4470 -1.0087 -2.5895 H 1 UNL11 0.1641 51 H 3.3809 0.5650 -2.2239 H 1 UNL11 0.1596 52 H 4.0510 -0.1060 -0.7200 H 1 UNL11 0.1533 53 H -2.0147 -3.1262 -2.9249 H 1 UNL11 0.1537 54 H 1.2382 -1.7600 -4.0287 H 1 UNL11 0.1557 55 H 0.6687 -3.4246 -4.2045 H 1 UNL11 0.1457 56 H -0.4338 -2.0821 -4.4750 H 1 UNL11 0.1568 57 H -0.9399 -4.4457 -2.4615 H 1 UNL11 0.1448 58 H -1.6619 -3.3968 -1.2283 H 1 UNL11 0.1696 59 H 0.3931 -2.9387 0.4591 H 1 UNL11 0.1568 60 H 0.0796 -4.4571 -0.3628 H 1 UNL11 0.1548 61 H -1.1368 1.7146 -2.9447 H 1 UNL11 0.1720 62 H -1.4648 1.2573 -1.2736 H 1 UNL11 0.1439 63 H 2.7727 1.5279 0.6595 H 1 UNL11 0.1618 64 H 2.7127 -4.8345 -0.2701 H 1 UNL11 0.1443 65 H 4.4585 2.8217 -1.5800 H 1 UNL11 0.1429 66 H 5.1051 1.9553 -0.1892 H 1 UNL11 0.1437 67 H -3.8435 0.1258 -0.8799 H 1 UNL11 0.1798 68 H -5.1979 1.0511 -1.5722 H 1 UNL11 0.1457 69 H -4.4913 -0.2996 -2.4495 H 1 UNL11 0.1688 70 H -4.4721 3.2676 -2.1174 H 1 UNL11 0.1478 71 H -3.0826 3.1076 -1.0244 H 1 UNL11 0.1477 72 H -2.8465 3.6132 -2.6974 H 1 UNL11 0.1682 73 H 3.8698 4.6973 -0.2612 H 1 UNL11 0.1456 74 H -4.3589 1.6546 -4.1414 H 1 UNL11 0.3130 75 H 0.9104 3.2000 -2.8271 H 1 UNL11 0.1603 76 H 2.4907 2.4537 -3.0083 H 1 UNL11 0.1653 77 H 2.3608 4.0797 -2.3074 H 1 UNL11 0.1506 78 H -0.1723 3.2773 -0.5599 H 1 UNL11 0.1467 79 H 0.5594 2.3408 0.7791 H 1 UNL11 0.1445 80 H 1.3848 -0.2895 2.6451 H 1 UNL11 0.3993 81 H 1.4715 -2.5479 2.6320 H 1 UNL11 0.1659 82 H 0.3555 -3.9289 2.6066 H 1 UNL11 0.1558 83 H 4.1230 -4.2597 2.8581 H 1 UNL11 0.1579 84 H 3.2267 -5.7817 3.0035 H 1 UNL11 0.1549 85 H 4.1433 -5.4295 1.5341 H 1 UNL11 0.1495 86 H 1.6808 -3.8820 3.7721 H 1 UNL11 0.1486 87 H -2.2185 1.2341 0.5742 H 1 UNL11 0.1788 88 H -1.6836 -1.2276 4.0783 H 1 UNL11 0.1652 89 H -4.0346 -0.8059 4.7501 H 1 UNL11 0.1638 90 H 3.1255 5.1044 2.9715 H 1 UNL11 0.1567 91 H 4.8808 5.3108 3.0872 H 1 UNL11 0.1522 92 H 3.9955 6.0011 1.7226 H 1 UNL11 0.1500 93 H 5.5731 2.7649 2.9288 H 1 UNL11 0.1545 94 H 3.8589 2.5833 3.3370 H 1 UNL11 0.1542 95 H 4.5339 1.7160 1.9580 H 1 UNL11 0.1602 96 H -4.4129 2.0437 0.2624 H 1 UNL11 0.3273 97 H -6.0281 0.2835 4.1804 H 1 UNL11 0.3188 @BOND 1 1 13 2 2 2 16 2 3 3 19 2 4 4 24 1 5 4 74 1 6 5 26 1 7 5 80 1 8 6 41 1 9 6 96 1 10 7 45 1 11 7 97 1 12 8 9 1 13 8 10 1 14 8 17 1 15 8 18 1 16 9 13 1 17 9 14 1 18 9 16 1 19 10 12 1 20 10 20 1 21 10 46 1 22 11 12 1 23 11 13 1 24 11 15 1 25 11 19 1 26 12 47 1 27 12 48 1 28 14 22 1 29 14 49 1 30 14 50 1 31 15 23 1 32 15 51 1 33 15 52 1 34 16 21 1 35 17 54 1 36 17 55 1 37 17 56 1 38 18 53 1 39 18 57 1 40 18 58 1 41 19 21 1 42 20 25 1 43 20 59 1 44 20 60 1 45 21 26 2 46 22 24 1 47 22 61 1 48 22 62 1 49 23 27 1 50 23 28 1 51 23 63 1 52 24 29 1 53 24 30 1 54 25 31 2 55 25 64 1 56 26 32 1 57 27 33 1 58 27 65 1 59 27 66 1 60 28 34 1 61 28 35 2 62 29 67 1 63 29 68 1 64 29 69 1 65 30 70 1 66 30 71 1 67 30 72 1 68 31 36 1 69 31 37 1 70 32 38 ar 71 32 40 ar 72 33 39 2 73 33 73 1 74 34 75 1 75 34 76 1 76 34 77 1 77 35 78 1 78 35 79 1 79 36 81 1 80 36 82 1 81 36 86 1 82 37 83 1 83 37 84 1 84 37 85 1 85 38 41 ar 86 38 87 1 87 39 43 1 88 39 44 1 89 40 42 ar 90 40 88 1 91 41 45 ar 92 42 45 ar 93 42 89 1 94 43 93 1 95 43 94 1 96 43 95 1 97 44 90 1 98 44 91 1 99 44 92 1