@MOLECULE (3s,3ar,4s,7e,10r,15e,17as)-3-benzyl-4,5,10-trimethyl-3,3a,4,6a,9,10,11,12,13,14-decahydro-1h-cyclotrideca[d]isoindole-1,17(2h)-dione 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6726 0.8413 1.3311 O.2 1 UNL111111 -0.5195 2 O 1.2315 -0.9687 -2.5066 O.2 1 UNL111111 -0.4690 3 N -1.4938 0.5888 0.7100 N.am 1 UNL111111 -0.6186 4 C -1.3274 -1.0392 -1.0520 C.3 1 UNL111111 -0.1340 5 C 0.0840 -0.7531 -0.4548 C.3 1 UNL111111 -0.1660 6 C -2.3332 -0.2046 -0.1938 C.3 1 UNL111111 0.0889 7 C -1.6757 -2.5465 -1.0348 C.3 1 UNL111111 -0.1084 8 C 0.7598 -2.0153 0.1538 C.3 1 UNL111111 -0.0962 9 C -0.1490 0.2962 0.6321 C.2 1 UNL111111 0.5906 10 C -1.4334 -3.0905 0.3486 C.2 1 UNL111111 0.0092 11 C -0.2480 -2.8213 0.9155 C.2 1 UNL111111 -0.2210 12 C -3.2189 0.7153 -1.0636 C.3 1 UNL111111 -0.3247 13 C 0.9991 -0.2424 -1.5675 C.2 1 UNL111111 0.4836 14 C -3.0818 -2.7873 -1.5845 C.3 1 UNL111111 -0.4469 15 C 1.9288 -1.6331 1.0111 C.2 1 UNL111111 -0.1830 16 C -2.4840 -3.8904 1.0293 C.3 1 UNL111111 -0.4458 17 C -4.2777 1.3681 -0.2275 C.ar 1 UNL111111 -0.0309 18 C 1.5794 1.0980 -1.4505 C.2 1 UNL111111 -0.3482 19 C 3.1909 -1.7177 0.5823 C.2 1 UNL111111 -0.1442 20 C 4.3559 -1.3298 1.4332 C.3 1 UNL111111 -0.2971 21 C 2.8283 1.3248 -1.8779 C.2 1 UNL111111 0.0059 22 C 5.0447 -0.0583 0.8836 C.3 1 UNL111111 -0.0651 23 C -5.4473 0.6583 0.0818 C.ar 1 UNL111111 -0.1426 24 C -4.0800 2.6718 0.2506 C.ar 1 UNL111111 -0.1414 25 C 3.5145 2.6400 -1.7321 C.3 1 UNL111111 -0.2993 26 C 4.1344 1.1608 1.1069 C.3 1 UNL111111 -0.2936 27 C 4.8528 2.4804 -0.9898 C.3 1 UNL111111 -0.2586 28 C 4.6909 2.4705 0.5369 C.3 1 UNL111111 -0.2656 29 C -6.4315 1.2427 0.8908 C.ar 1 UNL111111 -0.1911 30 C -5.0465 3.2856 1.0600 C.ar 1 UNL111111 -0.1922 31 C 6.3980 0.1182 1.5837 C.3 1 UNL111111 -0.4590 32 C -6.1322 2.5035 1.3064 C.ar 1 UNL111111 0.0132 33 H -1.3587 -0.6940 -2.1111 H 1 UNL111111 0.1579 34 H -2.9863 -0.8827 0.4145 H 1 UNL111111 0.1485 35 H -0.9503 -3.0605 -1.7296 H 1 UNL111111 0.1630 36 H 1.1177 -2.6494 -0.7113 H 1 UNL111111 0.1739 37 H -1.9004 1.2225 1.3682 H 1 UNL111111 0.3284 38 H 0.0382 -3.1618 1.9023 H 1 UNL111111 0.1593 39 H -3.6772 0.1195 -1.8793 H 1 UNL111111 0.1605 40 H -2.5878 1.4717 -1.5749 H 1 UNL111111 0.1668 41 H -3.8604 -2.3597 -0.9447 H 1 UNL111111 0.1439 42 H -3.1954 -2.3527 -2.5848 H 1 UNL111111 0.1462 43 H -3.2899 -3.8603 -1.6749 H 1 UNL111111 0.1478 44 H 1.6762 -1.2601 2.0041 H 1 UNL111111 0.1689 45 H -2.7633 -4.7751 0.4396 H 1 UNL111111 0.1542 46 H -3.3980 -3.3007 1.1905 H 1 UNL111111 0.1549 47 H -2.1607 -4.2530 2.0156 H 1 UNL111111 0.1540 48 H 0.9761 1.8630 -0.9649 H 1 UNL111111 0.1825 49 H 3.4462 -2.0672 -0.4163 H 1 UNL111111 0.1435 50 H 4.0529 -1.1594 2.4854 H 1 UNL111111 0.1496 51 H 5.0848 -2.1649 1.4675 H 1 UNL111111 0.1430 52 H 3.4208 0.5347 -2.3501 H 1 UNL111111 0.1535 53 H 5.2177 -0.1891 -0.2104 H 1 UNL111111 0.1274 54 H -5.5926 -0.3489 -0.2986 H 1 UNL111111 0.1531 55 H -3.1723 3.2142 -0.0084 H 1 UNL111111 0.1614 56 H 3.6943 3.0722 -2.7401 H 1 UNL111111 0.1503 57 H 2.8791 3.3803 -1.2044 H 1 UNL111111 0.1565 58 H 3.9442 1.2898 2.1901 H 1 UNL111111 0.1415 59 H 3.1298 0.9590 0.6766 H 1 UNL111111 0.1713 60 H 5.3709 1.5613 -1.3223 H 1 UNL111111 0.1415 61 H 5.5231 3.3153 -1.2734 H 1 UNL111111 0.1303 62 H 5.6693 2.6900 1.0066 H 1 UNL111111 0.1304 63 H 4.0250 3.3014 0.8442 H 1 UNL111111 0.1368 64 H -7.3473 0.7286 1.1566 H 1 UNL111111 0.1706 65 H -4.9328 4.2902 1.4513 H 1 UNL111111 0.1738 66 H 7.0292 -0.7683 1.4651 H 1 UNL111111 0.1386 67 H 6.9505 0.9686 1.1705 H 1 UNL111111 0.1416 68 H 6.2718 0.2975 2.6565 H 1 UNL111111 0.1450 @BOND 1 64 29 1 2 29 32 ar 3 29 23 ar 4 32 30 ar 5 54 23 1 6 23 17 ar 7 30 65 1 8 30 24 ar 9 17 24 ar 10 17 12 1 11 41 14 1 12 24 55 1 13 39 12 1 14 43 14 1 15 42 14 1 16 14 7 1 17 46 16 1 18 12 40 1 19 12 6 1 20 34 6 1 21 45 16 1 22 16 47 1 23 16 10 1 24 6 4 1 25 6 3 1 26 7 4 1 27 7 10 1 28 7 35 1 29 37 3 1 30 33 4 1 31 4 5 1 32 10 11 2 33 3 9 am 34 11 38 1 35 11 8 1 36 9 5 1 37 9 1 2 38 5 8 1 39 5 13 1 40 8 36 1 41 8 15 1 42 13 2 2 43 13 18 1 44 48 18 1 45 18 21 2 46 44 15 1 47 15 19 2 48 21 52 1 49 21 25 1 50 57 25 1 51 19 49 1 52 19 20 1 53 59 26 1 54 25 56 1 55 25 27 1 56 63 28 1 57 58 26 1 58 26 28 1 59 26 22 1 60 50 20 1 61 20 22 1 62 20 51 1 63 27 28 1 64 27 60 1 65 27 61 1 66 28 62 1 67 22 53 1 68 22 31 1 69 31 68 1 70 31 67 1 71 31 66 1