@MOLECULE 2,4,6-trihydroxy-5-{(1s)-1-[(1s,4r,4ar,6r,8as)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-dimethyldecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde 77 79 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0448 2.6624 -1.2783 O.3 1 UNL1111111111 -0.5968 2 O -4.5300 -2.1595 1.5473 O.3 1 UNL1111111111 -0.5786 3 O 1.8906 0.4100 -2.2938 O.3 1 UNL1111111111 -0.4518 4 O 2.1100 -0.3354 2.3642 O.3 1 UNL1111111111 -0.3873 5 O 3.6899 -3.6109 -0.6621 O.3 1 UNL1111111111 -0.4706 6 O 3.1963 -2.4604 3.2428 O.2 1 UNL1111111111 -0.4039 7 O 2.7609 -1.4716 -3.8267 O.2 1 UNL1111111111 -0.5302 8 C -1.1940 0.6382 0.2228 C.3 1 UNL1111111111 0.0922 9 C -2.5586 0.9736 -0.4496 C.3 1 UNL1111111111 -0.1935 10 C -0.1048 1.5882 -0.3832 C.3 1 UNL1111111111 -0.1367 11 C -2.9860 2.4541 -0.3425 C.3 1 UNL1111111111 0.3295 12 C -0.9054 -0.8344 -0.1681 C.3 1 UNL1111111111 -0.3009 13 C -3.6806 0.0418 0.0313 C.3 1 UNL1111111111 -0.2807 14 C -3.3690 -1.4129 -0.3532 C.3 1 UNL1111111111 -0.1270 15 C -0.5432 3.0599 -0.2204 C.3 1 UNL1111111111 -0.2808 16 C -1.8745 3.3521 -0.9040 C.3 1 UNL1111111111 -0.3116 17 C -2.0167 -1.8003 0.2587 C.3 1 UNL1111111111 -0.2718 18 C 1.3152 1.4396 0.2426 C.3 1 UNL1111111111 -0.0518 19 C -1.2283 0.7488 1.7518 C.3 1 UNL1111111111 -0.4658 20 C -4.4930 -2.3590 0.1434 C.3 1 UNL1111111111 0.3354 21 C -3.4822 2.9152 1.0280 C.3 1 UNL1111111111 -0.5059 22 C 2.3181 2.4902 -0.3045 C.3 1 UNL1111111111 -0.2983 23 C 1.9346 0.0920 0.0171 C.ar 1 UNL1111111111 -0.3739 24 C -5.8629 -1.9894 -0.4442 C.3 1 UNL1111111111 -0.5132 25 C -4.1799 -3.8342 -0.1431 C.3 1 UNL1111111111 -0.5152 26 C 2.5897 3.6271 0.6979 C.3 1 UNL1111111111 -0.0635 27 C 2.2028 -0.3827 -1.2762 C.ar 1 UNL1111111111 0.4865 28 C 2.3128 -0.7137 1.1003 C.ar 1 UNL1111111111 0.4514 29 C 3.1758 4.8366 -0.0414 C.3 1 UNL1111111111 -0.4583 30 C 3.5631 3.1639 1.7892 C.3 1 UNL1111111111 -0.4551 31 C 2.7947 -1.6555 -1.4992 C.ar 1 UNL1111111111 -0.5074 32 C 2.9176 -1.9860 0.9401 C.ar 1 UNL1111111111 -0.4856 33 C 3.1334 -2.4198 -0.3722 C.ar 1 UNL1111111111 0.4745 34 C 3.2968 -2.8023 2.0907 C.2 1 UNL1111111111 0.3743 35 C 3.0427 -2.1419 -2.8430 C.2 1 UNL1111111111 0.4292 36 H -2.4215 0.7881 -1.5510 H 1 UNL1111111111 0.1558 37 H -0.0291 1.3598 -1.4730 H 1 UNL1111111111 0.1567 38 H -0.7457 -0.9024 -1.2596 H 1 UNL1111111111 0.1378 39 H 0.0297 -1.1801 0.3021 H 1 UNL1111111111 0.1399 40 H -3.8136 0.1097 1.1295 H 1 UNL1111111111 0.1601 41 H -4.6440 0.3508 -0.4133 H 1 UNL1111111111 0.1254 42 H -3.3108 -1.4985 -1.4632 H 1 UNL1111111111 0.1375 43 H -0.6000 3.3229 0.8516 H 1 UNL1111111111 0.1347 44 H 0.2198 3.7355 -0.6559 H 1 UNL1111111111 0.1449 45 H -2.1523 4.4157 -0.7868 H 1 UNL1111111111 0.1478 46 H -1.7979 3.1912 -1.9990 H 1 UNL1111111111 0.1593 47 H -2.1044 -1.8191 1.3643 H 1 UNL1111111111 0.1591 48 H -1.7360 -2.8267 -0.0395 H 1 UNL1111111111 0.1286 49 H 1.1934 1.6209 1.3467 H 1 UNL1111111111 0.1199 50 H -2.1751 0.3641 2.1554 H 1 UNL1111111111 0.1610 51 H -1.1275 1.7812 2.0966 H 1 UNL1111111111 0.1405 52 H -0.4367 0.1502 2.2150 H 1 UNL1111111111 0.1389 53 H -4.1894 2.2083 1.4719 H 1 UNL1111111111 0.1501 54 H -2.6569 3.0434 1.7349 H 1 UNL1111111111 0.1576 55 H -3.9940 3.8825 0.9389 H 1 UNL1111111111 0.1584 56 H 3.2789 2.0066 -0.5657 H 1 UNL1111111111 0.1481 57 H 1.9543 2.8907 -1.2697 H 1 UNL1111111111 0.1562 58 H -4.8466 2.1747 -1.0210 H 1 UNL1111111111 0.3147 59 H -6.2238 -1.0417 -0.0263 H 1 UNL1111111111 0.1609 60 H -6.6197 -2.7468 -0.2191 H 1 UNL1111111111 0.1472 61 H -5.8149 -1.8829 -1.5322 H 1 UNL1111111111 0.1570 62 H -5.0327 -4.4825 0.0788 H 1 UNL1111111111 0.1467 63 H -3.9107 -3.9877 -1.1924 H 1 UNL1111111111 0.1561 64 H -3.3427 -4.1816 0.4748 H 1 UNL1111111111 0.1620 65 H 1.6319 3.9378 1.1802 H 1 UNL1111111111 0.1298 66 H -5.1980 -2.7283 1.9670 H 1 UNL1111111111 0.3140 67 H 4.1004 4.5755 -0.5675 H 1 UNL1111111111 0.1460 68 H 2.4739 5.2315 -0.7836 H 1 UNL1111111111 0.1426 69 H 3.4125 5.6500 0.6524 H 1 UNL1111111111 0.1423 70 H 3.7172 3.9450 2.5413 H 1 UNL1111111111 0.1425 71 H 4.5454 2.9177 1.3698 H 1 UNL1111111111 0.1475 72 H 3.2020 2.2708 2.3077 H 1 UNL1111111111 0.1364 73 H 2.1151 -0.0408 -3.1994 H 1 UNL1111111111 0.3901 74 H 1.6586 0.5696 2.4238 H 1 UNL1111111111 0.3328 75 H 3.7059 -3.8048 1.8661 H 1 UNL1111111111 0.0740 76 H 3.4920 -3.1340 -2.9834 H 1 UNL1111111111 0.1358 77 H 3.9260 -4.1517 0.1399 H 1 UNL1111111111 0.3465 @BOND 1 1 11 1 2 1 58 1 3 2 20 1 4 2 66 1 5 3 27 1 6 3 73 1 7 4 28 1 8 4 74 1 9 5 33 1 10 5 77 1 11 6 34 2 12 7 35 2 13 8 9 1 14 8 10 1 15 8 12 1 16 8 19 1 17 9 11 1 18 9 13 1 19 9 36 1 20 10 15 1 21 10 18 1 22 10 37 1 23 11 16 1 24 11 21 1 25 12 17 1 26 12 38 1 27 12 39 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 17 1 32 14 20 1 33 14 42 1 34 15 16 1 35 15 43 1 36 15 44 1 37 16 45 1 38 16 46 1 39 17 47 1 40 17 48 1 41 18 22 1 42 18 23 1 43 18 49 1 44 19 50 1 45 19 51 1 46 19 52 1 47 20 24 1 48 20 25 1 49 21 53 1 50 21 54 1 51 21 55 1 52 22 26 1 53 22 56 1 54 22 57 1 55 23 27 ar 56 23 28 ar 57 24 59 1 58 24 60 1 59 24 61 1 60 25 62 1 61 25 63 1 62 25 64 1 63 26 29 1 64 26 30 1 65 26 65 1 66 27 31 ar 67 28 32 ar 68 29 67 1 69 29 68 1 70 29 69 1 71 30 70 1 72 30 71 1 73 30 72 1 74 31 33 ar 75 31 35 1 76 32 33 ar 77 32 34 1 78 34 75 1 79 35 76 1