@MOLECULE o~15~-[(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-9a-acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1h-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl]retinoic acid 106 110 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.0851 -1.8361 -0.4638 C.3 1 UNL1 0.0863 2 C 4.2087 -1.3749 -1.3664 C.3 1 UNL1 -0.2273 3 C 4.8615 -0.0501 -1.0630 C.3 1 UNL1 -0.1864 4 C 4.8412 0.2297 0.4863 C.3 1 UNL1 0.3478 5 C 2.6828 -1.0729 0.7761 C.3 1 UNL1 0.0969 6 C 5.7298 1.4661 0.7524 C.3 1 UNL1 -0.1957 7 C 3.3653 0.3011 0.9540 C.3 1 UNL1 -0.1692 8 C 5.5051 2.6266 -0.2496 C.3 1 UNL1 0.1944 9 C 8.3318 1.1616 -2.2858 C.3 1 UNL1 -0.0096 10 C 2.4618 -2.5384 -2.8860 C.3 1 UNL1 -0.4352 11 C 1.9728 -0.1908 -2.1734 C.3 1 UNL1 -0.4431 12 C 3.2049 0.7013 2.4196 C.3 1 UNL1 -0.4407 13 C 5.8120 4.4400 3.1331 C.3 1 UNL1 -0.4243 14 C 3.2669 -5.2590 0.7654 C.3 1 UNL1 -0.5070 15 C -1.5620 -3.8015 0.2014 C.3 1 UNL1 -0.4749 16 C -6.3696 -0.7694 2.0824 C.3 1 UNL1 -0.4575 17 C -10.9531 0.2730 1.8374 C.3 1 UNL1 -0.4647 18 C -10.8937 -0.9576 -0.3500 C.3 1 UNL1 -0.4598 19 C -8.4460 2.9191 -1.4039 C.3 1 UNL1 -0.4570 20 H 5.1512 -1.6660 1.0945 H 1 UNL1 0.3685 21 H 3.9095 3.4770 -1.0650 H 1 UNL1 0.3269 22 H 8.7895 -0.3804 -1.1259 H 1 UNL1 0.3202 23 O 5.8600 5.0022 0.1673 O.2 1 UNL1 -0.4399 24 O 4.6511 -3.3112 1.1464 O.2 1 UNL1 -0.5444 25 O 0.7839 -2.8018 1.4678 O.2 1 UNL1 -0.5400 26 C 6.3572 2.5435 -1.5181 C.3 1 UNL1 -0.3289 27 C -12.2046 1.1905 -0.1217 C.3 1 UNL1 -0.2909 28 C -10.9379 2.6999 -1.6691 C.3 1 UNL1 -0.2815 29 C -12.0924 1.6972 -1.5610 C.3 1 UNL1 -0.2619 30 O 5.5358 -0.7674 1.1820 O.3 1 UNL1 -0.6117 31 O 4.1325 2.6539 -0.5779 O.3 1 UNL1 -0.5520 32 O 8.9778 -0.0718 -2.0379 O.3 1 UNL1 -0.5467 33 C 3.7240 -3.8552 0.5956 C.2 1 UNL1 0.6494 34 C 0.4226 -1.7797 0.9342 C.2 1 UNL1 0.6400 35 C -1.8294 -2.3392 0.1425 C.2 1 UNL1 0.1777 36 C -6.3736 -0.5829 0.6023 C.2 1 UNL1 0.0794 37 O 2.9242 -3.2212 -0.2977 O.3 1 UNL1 -0.3903 38 O 1.2894 -0.7640 0.6585 O.3 1 UNL1 -0.4279 39 C 5.7469 3.8986 0.6210 C.2 1 UNL1 0.4083 40 C 6.9159 1.1787 -1.7841 C.2 1 UNL1 -0.0974 41 C 5.7613 3.4611 2.0340 C.2 1 UNL1 -0.1631 42 C -9.6873 1.1963 -0.1119 C.2 1 UNL1 -0.1182 43 C -9.6933 2.2005 -1.0021 C.2 1 UNL1 0.0274 44 C -0.9188 -1.4109 0.4890 C.2 1 UNL1 -0.3726 45 C -3.1504 -1.9528 -0.3528 C.2 1 UNL1 -0.2374 46 C -3.9806 -1.1538 0.3339 C.2 1 UNL1 -0.0805 47 C -5.2899 -0.7784 -0.1722 C.2 1 UNL1 -0.2543 48 C -7.6356 -0.1639 -0.0096 C.2 1 UNL1 -0.2145 49 C -8.4408 0.7601 0.5290 C.2 1 UNL1 -0.1034 50 C 6.2506 0.0285 -1.6056 C.2 1 UNL1 -0.1277 51 C 5.7063 2.1172 2.1056 C.2 1 UNL1 -0.0557 52 C 2.7746 -1.4339 -1.9059 C.3 1 UNL1 0.0546 53 C -10.9250 0.4351 0.3054 C.3 1 UNL1 0.1190 54 H 4.2512 0.7621 -1.5561 H 1 UNL1 0.1931 55 H 6.7931 1.0826 0.6338 H 1 UNL1 0.1992 56 H 4.9050 -2.1383 -1.7353 H 1 UNL1 0.1753 57 H 2.8386 -1.7042 1.6892 H 1 UNL1 0.1707 58 H 2.8327 1.0599 0.3216 H 1 UNL1 0.1819 59 H 6.7163 -0.9303 -1.8471 H 1 UNL1 0.1629 60 H 1.4105 -2.8458 -2.8071 H 1 UNL1 0.1526 61 H 2.6409 -2.2105 -3.9181 H 1 UNL1 0.1514 62 H 3.0681 -3.4375 -2.7169 H 1 UNL1 0.1540 63 H 2.1457 0.6022 -1.4308 H 1 UNL1 0.1653 64 H 2.2035 0.2265 -3.1616 H 1 UNL1 0.1513 65 H 0.8948 -0.4062 -2.1382 H 1 UNL1 0.1611 66 H 5.7180 1.5026 2.9935 H 1 UNL1 0.1731 67 H 5.7391 2.8516 -2.3935 H 1 UNL1 0.1708 68 H 7.1645 3.3056 -1.4690 H 1 UNL1 0.1631 69 H 3.3629 1.7769 2.5627 H 1 UNL1 0.1520 70 H 2.1877 0.4907 2.7764 H 1 UNL1 0.1525 71 H 3.9047 0.1524 3.0625 H 1 UNL1 0.1575 72 H 8.9534 1.9588 -1.8338 H 1 UNL1 0.1236 73 H 8.3782 1.2490 -3.3904 H 1 UNL1 0.1470 74 H 6.2507 4.0240 4.0504 H 1 UNL1 0.1535 75 H 6.4046 5.3284 2.8580 H 1 UNL1 0.1655 76 H 4.8043 4.8061 3.3891 H 1 UNL1 0.1598 77 H 4.0288 -5.8668 1.2771 H 1 UNL1 0.1868 78 H 2.3454 -5.2798 1.3800 H 1 UNL1 0.2025 79 H 3.0186 -5.7393 -0.1926 H 1 UNL1 0.1827 80 H -1.1186 -0.3421 0.4188 H 1 UNL1 0.1898 81 H -3.4239 -2.3781 -1.3193 H 1 UNL1 0.1657 82 H -1.2752 -4.1081 1.2249 H 1 UNL1 0.1899 83 H -2.4197 -4.4146 -0.0985 H 1 UNL1 0.1551 84 H -0.7062 -4.0828 -0.4341 H 1 UNL1 0.1765 85 H -3.7032 -0.7500 1.3115 H 1 UNL1 0.1544 86 H -5.3543 -0.6513 -1.2549 H 1 UNL1 0.1605 87 H -7.8779 -0.6361 -0.9635 H 1 UNL1 0.1618 88 H -8.2163 1.2532 1.4769 H 1 UNL1 0.1526 89 H -12.3751 2.0454 0.5597 H 1 UNL1 0.1417 90 H -13.0846 0.5325 -0.0121 H 1 UNL1 0.1371 91 H -10.7398 2.9279 -2.7360 H 1 UNL1 0.1451 92 H -11.2327 3.6654 -1.2055 H 1 UNL1 0.1495 93 H -6.0734 0.1587 2.5942 H 1 UNL1 0.1626 94 H -7.3614 -1.0510 2.4645 H 1 UNL1 0.1598 95 H -5.6732 -1.5568 2.4031 H 1 UNL1 0.1601 96 H -11.9245 0.8501 -2.2526 H 1 UNL1 0.1406 97 H -13.0404 2.1669 -1.8792 H 1 UNL1 0.1323 98 H -10.8661 1.2422 2.3392 H 1 UNL1 0.1464 99 H -11.8865 -0.1939 2.1675 H 1 UNL1 0.1459 100 H -10.1296 -0.3582 2.1878 H 1 UNL1 0.1480 101 H -10.0135 -1.5262 -0.0290 H 1 UNL1 0.1499 102 H -11.7806 -1.5413 -0.0872 H 1 UNL1 0.1444 103 H -10.8520 -0.8792 -1.4416 H 1 UNL1 0.1473 104 H -8.0250 2.4801 -2.3208 H 1 UNL1 0.1596 105 H -8.6267 3.9836 -1.6007 H 1 UNL1 0.1521 106 H -7.6614 2.8639 -0.6359 H 1 UNL1 0.1586 @BOND 1 61 10 1 2 73 9 1 3 64 11 1 4 10 60 1 5 10 62 1 6 10 52 1 7 91 28 1 8 67 26 1 9 104 19 1 10 9 32 1 11 9 72 1 12 9 40 1 13 96 29 1 14 11 65 1 15 11 52 1 16 11 63 1 17 32 22 1 18 52 2 1 19 52 1 1 20 97 29 1 21 59 50 1 22 40 50 2 23 40 26 1 24 56 2 1 25 28 29 1 26 28 92 1 27 28 43 1 28 50 3 1 29 105 19 1 30 29 27 1 31 54 3 1 32 26 68 1 33 26 8 1 34 103 18 1 35 19 43 1 36 19 106 1 37 2 3 1 38 2 1 1 39 81 45 1 40 86 47 1 41 21 31 1 42 3 4 1 43 43 42 2 44 87 48 1 45 31 8 1 46 1 37 1 47 1 5 1 48 84 15 1 49 45 35 1 50 45 46 2 51 18 102 1 52 18 101 1 53 18 53 1 54 37 33 1 55 8 39 1 56 8 6 1 57 79 14 1 58 47 46 1 59 47 36 2 60 27 90 1 61 27 53 1 62 27 89 1 63 42 53 1 64 42 49 1 65 83 15 1 66 48 49 2 67 48 36 1 68 35 15 1 69 35 44 2 70 23 39 2 71 15 82 1 72 53 17 1 73 58 7 1 74 46 85 1 75 80 44 1 76 4 6 1 77 4 7 1 78 4 30 1 79 44 34 1 80 49 88 1 81 33 14 1 82 33 24 2 83 36 16 1 84 39 41 1 85 55 6 1 86 38 5 1 87 38 34 1 88 6 51 1 89 14 77 1 90 14 78 1 91 5 7 1 92 5 57 1 93 34 25 2 94 7 12 1 95 20 30 1 96 17 99 1 97 17 100 1 98 17 98 1 99 41 51 2 100 41 13 1 101 16 95 1 102 16 94 1 103 16 93 1 104 51 66 1 105 12 69 1 106 12 70 1 107 12 71 1 108 75 13 1 109 13 76 1 110 13 74 1