@MOLECULE (4R,5R)-5-[4-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol 100 104 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.4842 -0.2087 -0.7576 S.O2 1 UNL1111 2.2397 2 O -3.0472 -0.3771 1.9595 O.3 1 UNL1111 -0.5780 3 O -6.9089 0.0601 -0.6418 O.2 1 UNL1111 -0.9379 4 O -4.9357 -0.6096 -2.0416 O.2 1 UNL1111 -0.9281 5 O 3.0190 1.1193 -1.3348 O.3 1 UNL1111 -0.3511 6 O -2.6253 4.6434 0.9735 O.3 1 UNL1111 -0.3050 7 O -5.4390 4.7393 0.6706 O.3 1 UNL1111 -0.3269 8 N 9.0797 0.2610 -0.3354 N.4 1 UNL1111 -0.0889 9 N 11.2259 -0.6488 0.8316 N.3 1 UNL1111 -0.3837 10 C 9.3105 0.9644 1.0132 C.3 1 UNL1111 -0.2444 11 C 8.9642 -1.2518 -0.0738 C.3 1 UNL1111 -0.2439 12 C 10.3339 0.4948 -1.2120 C.3 1 UNL1111 -0.2512 13 C 11.5768 -0.0664 -0.4891 C.3 1 UNL1111 -0.1337 14 C 10.2497 -1.7491 0.6249 C.3 1 UNL1111 -0.1357 15 C 10.5948 0.4048 1.6669 C.3 1 UNL1111 -0.1355 16 C 7.8097 0.8230 -1.0919 C.3 1 UNL1111 -0.2713 17 C -3.7237 -2.0885 0.4974 C.3 1 UNL1111 0.0754 18 C 6.5298 0.7134 -0.2697 C.3 1 UNL1111 -0.2712 19 C -2.6354 -1.0020 0.7572 C.3 1 UNL1111 0.1258 20 C -5.1299 -1.4643 0.4705 C.3 1 UNL1111 -0.6001 21 C -3.3817 -2.8542 -0.7945 C.3 1 UNL1111 -0.3168 22 C -3.6996 -3.0435 1.7281 C.3 1 UNL1111 -0.2921 23 C -2.4208 0.0409 -0.3713 C.3 1 UNL1111 -0.2122 24 C 5.3262 1.1089 -1.1337 C.3 1 UNL1111 -0.2882 25 C -3.2461 1.2762 -0.1091 C.ar 1 UNL1111 0.0995 26 C -4.6333 1.2476 -0.2459 C.ar 1 UNL1111 -0.4150 27 C -4.2654 -4.0863 -1.0301 C.3 1 UNL1111 -0.2564 28 C -2.4181 -3.8750 1.8637 C.3 1 UNL1111 -0.2769 29 C -0.9584 0.3498 -0.5484 C.ar 1 UNL1111 -0.0813 30 C 4.0303 0.9877 -0.3293 C.3 1 UNL1111 -0.0412 31 C -2.4936 -4.7730 3.1065 C.3 1 UNL1111 -0.2565 32 C -3.9021 -4.7534 -2.3647 C.3 1 UNL1111 -0.2567 33 C -2.6293 2.4619 0.2942 C.ar 1 UNL1111 -0.2799 34 C -5.3993 2.3879 0.0019 C.ar 1 UNL1111 -0.1449 35 C -0.0788 0.4345 0.5289 C.ar 1 UNL1111 -0.1053 36 C -0.4779 0.5545 -1.8502 C.ar 1 UNL1111 -0.0888 37 C -3.3863 3.6066 0.5562 C.ar 1 UNL1111 0.2152 38 C -4.7890 3.5692 0.3993 C.ar 1 UNL1111 0.0745 39 C 1.7374 0.8672 -0.9758 C.ar 1 UNL1111 0.2584 40 C -4.7285 -6.0211 -2.5789 C.3 1 UNL1111 -0.4461 41 C -1.2339 -5.6300 3.2335 C.3 1 UNL1111 -0.4367 42 C 1.2774 0.6889 0.3280 C.ar 1 UNL1111 -0.2983 43 C 0.8631 0.8138 -2.0753 C.ar 1 UNL1111 -0.2478 44 C -3.2473 5.9059 1.1759 C.3 1 UNL1111 -0.1929 45 C -6.8429 4.7549 0.4457 C.3 1 UNL1111 -0.2013 46 H 10.1742 0.0005 -2.1823 H 1 UNL1111 0.1347 47 H 10.4297 1.5754 -1.3970 H 1 UNL1111 0.1343 48 H 9.3870 2.0475 0.8311 H 1 UNL1111 0.1356 49 H 8.4324 0.7939 1.6551 H 1 UNL1111 0.1342 50 H 8.0755 -1.4359 0.5497 H 1 UNL1111 0.1341 51 H 8.8055 -1.7595 -1.0380 H 1 UNL1111 0.1362 52 H 10.0183 -2.1958 1.6131 H 1 UNL1111 0.1389 53 H 12.0698 -0.8538 -1.0949 H 1 UNL1111 0.1396 54 H 12.3363 0.7253 -0.3267 H 1 UNL1111 0.1395 55 H 11.3406 1.2088 1.8313 H 1 UNL1111 0.1400 56 H 10.3763 -0.0301 2.6632 H 1 UNL1111 0.1389 57 H 10.7450 -2.5429 0.0295 H 1 UNL1111 0.1402 58 H 8.0282 1.8708 -1.3437 H 1 UNL1111 0.1287 59 H 7.7298 0.2539 -2.0298 H 1 UNL1111 0.1298 60 H 6.5873 1.3645 0.6227 H 1 UNL1111 0.1364 61 H 6.4003 -0.3183 0.1093 H 1 UNL1111 0.1373 62 H -1.6679 -1.5155 0.9776 H 1 UNL1111 0.1304 63 H -5.8827 -2.2709 0.3539 H 1 UNL1111 0.1790 64 H -5.3364 -1.0269 1.4742 H 1 UNL1111 0.1939 65 H -4.5707 -3.7228 1.6805 H 1 UNL1111 0.1353 66 H -2.3187 -3.1617 -0.7715 H 1 UNL1111 0.1380 67 H -3.4694 -2.1897 -1.6845 H 1 UNL1111 0.1833 68 H -3.8381 -2.4403 2.6500 H 1 UNL1111 0.1582 69 H -2.7690 -0.4168 -1.3505 H 1 UNL1111 0.2106 70 H 5.2658 0.4623 -2.0329 H 1 UNL1111 0.1585 71 H 5.4420 2.1396 -1.5193 H 1 UNL1111 0.1527 72 H -1.5328 -3.2159 1.9375 H 1 UNL1111 0.1376 73 H -2.2597 -4.4988 0.9642 H 1 UNL1111 0.1412 74 H -5.3331 -3.7975 -1.0424 H 1 UNL1111 0.1397 75 H -4.1516 -4.8142 -0.2067 H 1 UNL1111 0.1311 76 H 3.9369 0.0061 0.1655 H 1 UNL1111 0.1267 77 H 3.9096 1.7999 0.4064 H 1 UNL1111 0.1274 78 H -2.6172 0.4921 2.0828 H 1 UNL1111 0.3280 79 H -2.6227 -4.1529 4.0137 H 1 UNL1111 0.1354 80 H -4.0751 -4.0429 -3.1973 H 1 UNL1111 0.1460 81 H -2.8238 -4.9947 -2.3909 H 1 UNL1111 0.1290 82 H -3.3879 -5.4216 3.0532 H 1 UNL1111 0.1327 83 H -1.5446 2.5306 0.3968 H 1 UNL1111 0.1887 84 H -6.4901 2.3491 -0.1151 H 1 UNL1111 0.1911 85 H -0.4406 0.3024 1.5491 H 1 UNL1111 0.1503 86 H -1.1682 0.5096 -2.6957 H 1 UNL1111 0.1638 87 H -1.1075 -6.2875 2.3661 H 1 UNL1111 0.1427 88 H -0.3340 -5.0100 3.3126 H 1 UNL1111 0.1417 89 H -1.2748 -6.2657 4.1249 H 1 UNL1111 0.1392 90 H -4.4847 -6.4975 -3.5348 H 1 UNL1111 0.1408 91 H -4.5485 -6.7569 -1.7878 H 1 UNL1111 0.1402 92 H -5.8019 -5.8000 -2.5877 H 1 UNL1111 0.1438 93 H 1.9462 0.7511 1.1783 H 1 UNL1111 0.1606 94 H 1.2523 0.9733 -3.0776 H 1 UNL1111 0.1720 95 H -2.3918 6.5398 1.4467 H 1 UNL1111 0.1510 96 H -3.9682 5.8552 1.9989 H 1 UNL1111 0.1434 97 H -3.7190 6.2632 0.2550 H 1 UNL1111 0.1435 98 H -7.1066 5.7890 0.7034 H 1 UNL1111 0.1478 99 H -7.3540 4.0526 1.1130 H 1 UNL1111 0.1391 100 H -7.0759 4.5504 -0.6048 H 1 UNL1111 0.1406 @BOND 1 1 3 2 2 1 4 2 3 1 20 1 4 1 26 1 5 2 19 1 6 2 78 1 7 5 30 1 8 5 39 1 9 6 37 1 10 6 44 1 11 7 38 1 12 7 45 1 13 8 10 1 14 8 11 1 15 8 12 1 16 8 16 1 17 9 13 1 18 9 14 1 19 9 15 1 20 10 15 1 21 10 48 1 22 10 49 1 23 11 14 1 24 11 50 1 25 11 51 1 26 12 13 1 27 12 46 1 28 12 47 1 29 13 53 1 30 13 54 1 31 14 52 1 32 14 57 1 33 15 55 1 34 15 56 1 35 16 18 1 36 16 58 1 37 16 59 1 38 17 19 1 39 17 20 1 40 17 21 1 41 17 22 1 42 18 24 1 43 18 60 1 44 18 61 1 45 19 23 1 46 19 62 1 47 20 63 1 48 20 64 1 49 21 27 1 50 21 66 1 51 21 67 1 52 22 28 1 53 22 65 1 54 22 68 1 55 23 25 1 56 23 29 1 57 23 69 1 58 24 30 1 59 24 70 1 60 24 71 1 61 25 26 ar 62 25 33 ar 63 26 34 ar 64 27 32 1 65 27 74 1 66 27 75 1 67 28 31 1 68 28 72 1 69 28 73 1 70 29 35 ar 71 29 36 ar 72 30 76 1 73 30 77 1 74 31 41 1 75 31 79 1 76 31 82 1 77 32 40 1 78 32 80 1 79 32 81 1 80 33 37 ar 81 33 83 1 82 34 38 ar 83 34 84 1 84 35 42 ar 85 35 85 1 86 36 43 ar 87 36 86 1 88 37 38 ar 89 39 42 ar 90 39 43 ar 91 40 90 1 92 40 91 1 93 40 92 1 94 41 87 1 95 41 88 1 96 41 89 1 97 42 93 1 98 43 94 1 99 44 95 1 100 44 96 1 101 44 97 1 102 45 98 1 103 45 99 1 104 45 100 1