@MOLECULE {(4ar,6e,8r,8ar,10s)-6-[(benzyloxy)imino]-3-bromo-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-5,6,7,8,9,10,11,12-octahydro-4ah-[1]benzofuro[3a,3,2-ef][2]benzazepin-10-yl}methanol 83 89 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.6111 -1.1444 -1.4736 C.3 1 UNL1 0.0548 2 C -1.8760 -0.2645 -1.8294 C.3 1 UNL1 0.0759 3 C -0.8737 -1.6876 -0.0519 C.3 1 UNL1 -0.1630 4 CA 0.9421 -2.8845 -2.6215 C.3 1 UNL1 0.0045 5 C 2.4983 1.1436 -1.1661 C.ar 1 UNL1 -0.4150 6 C 3.6678 -0.7752 1.4887 C.ar 1 UNL1 -0.0954 7 C 3.0150 -2.6477 2.8705 C.ar 1 UNL1 -0.0838 8 C 5.0053 -1.0903 1.6683 C.ar 1 UNL1 -0.2510 9 C 4.3530 -2.9861 3.0633 C.ar 1 UNL1 -0.2966 10 C -8.3622 -0.4006 1.5121 C.ar 1 UNL1 -0.1744 11 C -6.0499 0.3045 1.5439 C.ar 1 UNL1 -0.1487 12 C -8.7290 0.7816 2.1508 C.ar 1 UNL1 -0.1377 13 C -6.4215 1.4894 2.1758 C.ar 1 UNL1 -0.1375 14 C -7.7606 1.7298 2.4783 C.ar 1 UNL1 -0.1568 15 C 0.8886 -4.0113 -3.6891 C.3 1 UNL1 -0.0178 16 C 1.2342 -1.2160 1.8479 C.3 1 UNL1 -0.3079 17 C 3.7880 3.4869 -0.2659 C.3 1 UNL1 -0.0412 18 C -6.6398 -1.9086 0.5092 C.3 1 UNL1 -0.0867 19 C 7.1144 -3.5423 3.2818 C.3 1 UNL1 -0.2012 20 H 2.8471 -4.1557 -3.5680 H 1 UNL1 0.3359 21 H 1.8168 -1.3964 -3.7756 H 1 UNL1 0.2622 22 C 0.3919 2.3214 -0.7915 C.ar 1 UNL1 -0.2511 23 C 1.8022 2.2910 -0.7897 C.ar 1 UNL1 0.3146 24 C 2.6633 -1.5551 2.0761 C.ar 1 UNL1 -0.0649 25 C -7.0213 -0.6371 1.2042 C.ar 1 UNL1 -0.0292 26 C 5.3351 -2.2060 2.4547 C.ar 1 UNL1 0.2477 27 C -0.4225 -2.1722 -2.5865 C.3 1 UNL1 -0.3398 28 C -3.2386 -0.6715 -1.3013 C.3 1 UNL1 -0.3484 29 C -2.0698 -2.6326 -0.0397 C.3 1 UNL1 -0.2826 30 C 2.6302 -1.2412 -1.8842 C.3 1 UNL1 -0.1239 31 C 5.4616 5.3357 0.4526 C.3 1 UNL1 -0.3209 32 C 4.4760 6.0020 -0.4749 C.3 1 UNL1 -0.3092 33 O 2.0782 -4.7674 -3.6537 O.3 1 UNL1 -0.5506 34 O 2.3582 3.4585 -0.4106 O.3 1 UNL1 -0.2887 35 O -5.5307 -1.6220 -0.3569 O.2 1 UNL1 -0.1781 36 O 6.6765 -2.4084 2.5464 O.3 1 UNL1 -0.3236 37 C 4.0385 4.8287 0.3755 C.3 1 UNL1 -0.1696 38 C -3.3133 -1.8745 -0.4111 C.2 1 UNL1 0.1401 39 C -0.2520 1.1525 -1.1297 C.ar 1 UNL1 0.2788 40 C 1.8120 -0.0477 -1.4690 C.ar 1 UNL1 0.1218 41 O -1.6002 1.0459 -1.2397 O.3 1 UNL1 -0.3069 42 N -4.4227 -2.3260 0.0847 N.2 1 UNL1 -0.2644 43 BR -0.5549 3.8782 -0.3630 Br 1 UNL1 0.0112 44 S 0.5549 -2.5305 0.7438 S.3 1 UNL1 -0.0506 45 N 2.0689 -2.0129 -3.0035 N.3 1 UNL1 -0.5450 46 C 0.4349 -0.0621 -1.3875 C.ar 1 UNL1 -0.2648 47 H -1.9158 -0.0685 -2.9246 H 1 UNL1 0.1435 48 H -1.1198 -0.8036 0.5990 H 1 UNL1 0.1729 49 H -1.2269 -2.9340 -2.5209 H 1 UNL1 0.1563 50 H -0.5757 -1.6732 -3.5679 H 1 UNL1 0.1499 51 H -3.6790 0.2043 -0.7494 H 1 UNL1 0.2033 52 H -3.9402 -0.8161 -2.1581 H 1 UNL1 0.1810 53 H -1.9337 -3.4912 -0.7339 H 1 UNL1 0.1708 54 H -2.2022 -3.1090 0.9621 H 1 UNL1 0.1872 55 HA 1.1744 -3.3641 -1.6366 H 1 UNL1 0.1764 56 H 3.5799 1.1589 -1.2482 H 1 UNL1 0.1759 57 H 3.6547 -0.9259 -2.2047 H 1 UNL1 0.1573 58 H 2.7968 -1.9131 -1.0049 H 1 UNL1 0.1826 59 H1 0.1000 -4.7509 -3.4674 H 1 UNL1 0.1348 60 H2 0.7583 -3.6147 -4.7100 H 1 UNL1 0.1138 61 H 0.6575 -1.1935 2.7925 H 1 UNL1 0.1674 62 H 1.1098 -0.2183 1.3815 H 1 UNL1 0.1701 63 H 4.1141 2.6586 0.3917 H 1 UNL1 0.1414 64 H 4.2456 3.3879 -1.2656 H 1 UNL1 0.1354 65 H 3.3556 5.0233 1.2140 H 1 UNL1 0.1763 66 H 3.3939 0.0916 0.8846 H 1 UNL1 0.1627 67 H 2.2410 -3.2504 3.3473 H 1 UNL1 0.1563 68 H -6.4098 -2.7159 1.2343 H 1 UNL1 0.1709 69 H -7.4196 -2.2742 -0.1866 H 1 UNL1 0.1455 70 H 6.2744 4.7438 0.0424 H 1 UNL1 0.1561 71 H 5.7976 5.8532 1.3473 H 1 UNL1 0.1593 72 H 4.1010 6.9962 -0.2463 H 1 UNL1 0.1602 73 H 4.5764 5.8861 -1.5502 H 1 UNL1 0.1590 74 H 5.7961 -0.4970 1.2184 H 1 UNL1 0.1694 75 H 4.6093 -3.8414 3.6777 H 1 UNL1 0.1610 76 H -9.1219 -1.1347 1.2533 H 1 UNL1 0.1495 77 H -5.0023 0.1134 1.3149 H 1 UNL1 0.1605 78 H -9.7740 0.9668 2.3907 H 1 UNL1 0.1471 79 H -5.6634 2.2277 2.4322 H 1 UNL1 0.1533 80 H -8.0506 2.6563 2.9688 H 1 UNL1 0.1488 81 H 6.8183 -3.4649 4.3327 H 1 UNL1 0.1346 82 H 6.7470 -4.4682 2.8279 H 1 UNL1 0.1360 83 H 8.2067 -3.4741 3.1846 H 1 UNL1 0.1531 @BOND 1 60 15 1 2 21 45 1 3 15 33 1 4 15 59 1 5 15 4 1 6 33 20 1 7 50 27 1 8 45 4 1 9 45 30 1 10 47 2 1 11 4 27 1 12 4 55 1 13 27 49 1 14 27 1 1 15 57 30 1 16 52 28 1 17 30 40 1 18 30 58 1 19 2 1 1 20 2 28 1 21 2 41 1 22 73 32 1 23 1 46 1 24 1 3 1 25 40 46 ar 26 40 5 ar 27 46 39 ar 28 28 51 1 29 28 38 1 30 64 17 1 31 56 5 1 32 41 39 1 33 5 23 ar 34 39 22 ar 35 22 23 ar 36 22 43 1 37 23 34 1 38 53 29 1 39 32 72 1 40 32 37 1 41 32 31 1 42 38 29 1 43 38 42 2 44 34 17 1 45 35 42 1 46 35 18 1 47 17 37 1 48 17 63 1 49 69 18 1 50 3 29 1 51 3 48 1 52 3 44 1 53 29 54 1 54 70 31 1 55 37 31 1 56 37 65 1 57 31 71 1 58 18 25 1 59 18 68 1 60 44 16 1 61 66 6 1 62 25 10 ar 63 25 11 ar 64 74 8 1 65 76 10 1 66 77 11 1 67 62 16 1 68 6 8 ar 69 6 24 ar 70 10 12 ar 71 11 13 ar 72 8 26 ar 73 16 24 1 74 16 61 1 75 24 7 ar 76 12 78 1 77 12 14 ar 78 13 79 1 79 13 14 ar 80 26 36 1 81 26 9 ar 82 14 80 1 83 36 19 1 84 82 19 1 85 7 9 ar 86 7 67 1 87 9 75 1 88 83 19 1 89 19 81 1