@MOLECULE (1s,2r,4s,9r,10s,13r,14s,17r,19s)-17-[(6s,8r)-6,8-dihydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]oct-6-yl]-9,13-dimethyl-3,18,20-trioxahexacyclo[8.8.1.1~14,17~.0~2,4~.0~4,9~.0~14,19~]icos-6-en-8-one 72 79 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4243 1.4148 -2.4208 O.3 1 UNL11 -0.3589 2 O -0.2483 -1.9680 0.5749 O.3 1 UNL11 -0.4765 3 O 0.3250 -0.5119 -1.1082 O.3 1 UNL11 -0.4309 4 O 2.4287 -2.5556 0.9266 O.3 1 UNL11 -0.5554 5 O 2.7885 -0.0249 -1.5998 O.3 1 UNL11 -0.3890 6 O -3.6399 2.1910 2.1180 O.2 1 UNL11 -0.4545 7 O 4.9552 1.5577 0.0957 O.3 1 UNL11 -0.5728 8 O 2.0475 2.0497 -1.4511 O.2 1 UNL11 -0.4568 9 C -2.0407 -1.0334 -0.6676 C.3 1 UNL11 -0.2119 10 C -2.0438 1.8768 -1.1156 C.3 1 UNL11 0.1510 11 C -2.3127 -0.0644 0.5003 C.3 1 UNL11 -0.1018 12 C -1.4603 -2.3549 -0.0974 C.3 1 UNL11 0.2652 13 C -1.1444 1.0153 -1.9326 C.3 1 UNL11 -0.0237 14 C -2.8708 1.3084 0.0293 C.3 1 UNL11 -0.0694 15 C -0.9952 -0.4602 -1.6425 C.3 1 UNL11 0.0982 16 C 0.6748 -1.7119 -0.4756 C.3 1 UNL11 0.3922 17 C -2.3251 -3.0287 0.9713 C.3 1 UNL11 -0.1222 18 C -0.9563 -3.3218 -1.2096 C.3 1 UNL11 -0.3284 19 C -3.2659 -0.7356 1.5038 C.3 1 UNL11 -0.2864 20 C 0.5199 -2.9219 -1.4142 C.3 1 UNL11 -0.3410 21 C 2.0253 -1.4137 0.2124 C.3 1 UNL11 0.2088 22 C -1.7305 3.3594 -1.0691 C.3 1 UNL11 -0.3284 23 C -2.6418 -2.0094 2.0773 C.3 1 UNL11 -0.2695 24 C -4.3266 1.2391 -0.4350 C.3 1 UNL11 -0.4362 25 C -2.7894 2.2254 1.2631 C.2 1 UNL11 0.4683 26 C 3.1665 -1.1398 -0.8058 C.3 1 UNL11 0.1101 27 C 1.8779 -0.1950 1.1430 C.3 1 UNL11 -0.3312 28 C 2.7682 0.9484 0.6284 C.3 1 UNL11 -0.0510 29 C -3.5993 -3.6159 0.3619 C.3 1 UNL11 -0.4488 30 C -1.1402 3.7001 0.2580 C.2 1 UNL11 -0.0281 31 C 4.2612 0.5069 0.7413 C.3 1 UNL11 0.3284 32 C 4.4580 -0.8064 -0.0538 C.3 1 UNL11 -0.3925 33 C -1.6333 3.1363 1.3650 C.2 1 UNL11 -0.3256 34 C 2.4898 1.1029 -0.8659 C.2 1 UNL11 0.6170 35 C 2.4762 2.2556 1.3436 C.3 1 UNL11 -0.4362 36 C 4.7717 0.3857 2.1748 C.3 1 UNL11 -0.5062 37 H -2.9864 -1.2310 -1.2179 H 1 UNL11 0.1602 38 H -1.3302 0.1273 1.0090 H 1 UNL11 0.1611 39 H -0.2758 1.4539 -2.4501 H 1 UNL11 0.1921 40 H -0.9941 -1.0352 -2.6000 H 1 UNL11 0.1391 41 H -1.7279 -3.8598 1.4254 H 1 UNL11 0.1419 42 H -1.0411 -4.3709 -0.8874 H 1 UNL11 0.1491 43 H -1.5490 -3.2324 -2.1303 H 1 UNL11 0.1506 44 H -4.2326 -0.9705 1.0208 H 1 UNL11 0.1454 45 H -3.5135 -0.0414 2.3321 H 1 UNL11 0.1631 46 H 1.2098 -3.7317 -1.1269 H 1 UNL11 0.1614 47 H 0.7515 -2.6587 -2.4580 H 1 UNL11 0.1669 48 H -2.6567 3.9490 -1.2523 H 1 UNL11 0.1756 49 H -1.0491 3.6390 -1.9030 H 1 UNL11 0.1795 50 H -1.7091 -1.7572 2.6208 H 1 UNL11 0.1467 51 H -3.3184 -2.4596 2.8264 H 1 UNL11 0.1376 52 H -5.0092 1.0266 0.3989 H 1 UNL11 0.1641 53 H -4.6497 2.1881 -0.8810 H 1 UNL11 0.1528 54 H -4.4636 0.4637 -1.1988 H 1 UNL11 0.1577 55 H 3.2849 -1.9571 -1.5443 H 1 UNL11 0.1581 56 H 2.1475 -0.4715 2.1789 H 1 UNL11 0.1662 57 H 0.8211 0.1428 1.1979 H 1 UNL11 0.1849 58 H -4.2078 -2.8475 -0.1298 H 1 UNL11 0.1530 59 H -4.2254 -4.0763 1.1358 H 1 UNL11 0.1495 60 H -3.3771 -4.3883 -0.3813 H 1 UNL11 0.1408 61 H -0.3135 4.4079 0.2614 H 1 UNL11 0.1575 62 H 4.7284 -1.6468 0.6134 H 1 UNL11 0.1774 63 H 5.2915 -0.6925 -0.7714 H 1 UNL11 0.1659 64 H -1.2678 3.3319 2.3677 H 1 UNL11 0.1770 65 H 1.6797 -2.8940 1.4708 H 1 UNL11 0.3412 66 H 2.5403 2.1547 2.4312 H 1 UNL11 0.1449 67 H 1.4714 2.6291 1.0950 H 1 UNL11 0.1639 68 H 3.1892 3.0360 1.0339 H 1 UNL11 0.1709 69 H 4.7105 1.3501 2.6957 H 1 UNL11 0.1645 70 H 5.8196 0.0683 2.2020 H 1 UNL11 0.1495 71 H 4.1947 -0.3455 2.7533 H 1 UNL11 0.1645 72 H 5.9184 1.4137 0.1031 H 1 UNL11 0.3201 @BOND 1 1 10 1 2 1 13 1 3 2 12 1 4 3 15 1 5 3 16 1 6 4 21 1 7 4 65 1 8 5 26 1 9 5 34 1 10 6 25 2 11 7 72 1 12 8 34 2 13 9 11 1 14 9 37 1 15 10 13 1 16 10 22 1 17 11 14 1 18 11 19 1 19 11 38 1 20 12 9 1 21 12 18 1 22 13 15 1 23 13 39 1 24 14 10 1 25 14 24 1 26 14 25 1 27 15 9 1 28 15 40 1 29 16 2 1 30 16 20 1 31 16 21 1 32 17 12 1 33 17 23 1 34 17 29 1 35 17 41 1 36 18 20 1 37 18 42 1 38 18 43 1 39 19 23 1 40 19 44 1 41 19 45 1 42 20 46 1 43 20 47 1 44 21 26 1 45 21 27 1 46 22 30 1 47 22 48 1 48 22 49 1 49 23 50 1 50 23 51 1 51 24 52 1 52 24 53 1 53 24 54 1 54 25 33 1 55 26 32 1 56 26 55 1 57 27 28 1 58 27 56 1 59 27 57 1 60 28 31 1 61 28 34 1 62 28 35 1 63 29 58 1 64 29 59 1 65 29 60 1 66 30 33 2 67 30 61 1 68 31 7 1 69 31 32 1 70 31 36 1 71 32 62 1 72 32 63 1 73 33 64 1 74 35 66 1 75 35 67 1 76 35 68 1 77 36 69 1 78 36 70 1 79 36 71 1