@MOLECULE (3s,6s,7r,9as)-7-[2-(benzylamino)ethyl]-n-(diphenylmethyl)-6-{[(2s)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1h-pyrrolo[1,2-a]azepine-3-carboxamide 92 96 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3968 2.5209 -0.3148 C.2 1 UNL1111111111 0.5336 2 N 1.5727 4.8992 0.4049 N.3 1 UNL1111111111 -0.5041 3 O 2.3185 2.6884 -1.0876 O.2 1 UNL1111111111 -0.5469 4 C 0.7530 3.6780 0.4719 C.3 1 UNL1111111111 -0.0282 5 C -0.6387 3.9544 -0.1372 C.3 1 UNL1111111111 -0.2624 6 C -1.4194 4.9462 0.7223 C.3 1 UNL1111111111 -0.4276 7 C 2.8802 4.7389 1.0778 C.3 1 UNL1111111111 -0.2791 8 O -2.2045 0.0118 0.2179 O.2 1 UNL1111111111 -0.5492 9 O -0.3883 -0.1521 -2.3508 O.2 1 UNL1111111111 -0.5202 10 C 11.1111 -0.1951 -0.4493 C.ar 1 UNL1111111111 -0.1522 11 C -8.4375 0.0140 -2.7458 C.ar 1 UNL1111111111 -0.1444 12 C -5.9872 -0.8983 3.8373 C.ar 1 UNL1111111111 -0.1545 13 C 10.3906 0.1542 0.6919 C.ar 1 UNL1111111111 -0.1477 14 C 10.5540 -1.0630 -1.3871 C.ar 1 UNL1111111111 -0.1435 15 C -7.7018 1.1856 -2.5714 C.ar 1 UNL1111111111 -0.1393 16 C -8.0585 -1.1498 -2.0785 C.ar 1 UNL1111111111 -0.1430 17 C -5.9372 0.4237 3.3979 C.ar 1 UNL1111111111 -0.1352 18 C -5.6937 -1.9349 2.9537 C.ar 1 UNL1111111111 -0.1420 19 C 9.1175 -0.3710 0.8995 C.ar 1 UNL1111111111 -0.1403 20 C 9.2799 -1.5894 -1.1823 C.ar 1 UNL1111111111 -0.1733 21 C -6.5757 1.1918 -1.7489 C.ar 1 UNL1111111111 -0.1438 22 C -6.9408 -1.1443 -1.2486 C.ar 1 UNL1111111111 -0.1599 23 C -5.5939 0.7095 2.0787 C.ar 1 UNL1111111111 -0.1539 24 C -5.3516 -1.6519 1.6333 C.ar 1 UNL1111111111 -0.1598 25 C 4.8184 -1.3097 0.2732 C.3 1 UNL1111111111 -0.1080 26 C 3.7861 -0.2069 -0.0149 C.3 1 UNL1111111111 -0.2945 27 C 1.9024 -1.0144 1.4444 C.3 1 UNL1111111111 -0.2690 28 C 0.4493 -1.4822 1.5653 C.3 1 UNL1111111111 -0.3235 29 C -1.1562 -3.3238 0.8473 C.3 1 UNL1111111111 -0.3059 30 C -2.1003 -3.3266 -0.3647 C.3 1 UNL1111111111 -0.2838 31 C 7.2001 -1.8336 0.2138 C.3 1 UNL1111111111 -0.1288 32 N 6.1881 -0.7483 0.2077 N.3 1 UNL1111111111 -0.5401 33 N 0.9175 1.2547 -0.0400 N.am 1 UNL1111111111 -0.5958 34 N -3.9851 -0.9405 -0.8126 N.am 1 UNL1111111111 -0.6163 35 C -2.6472 -0.8639 -0.4958 C.2 1 UNL1111111111 0.5731 36 C 0.1629 -0.5954 -1.3616 C.2 1 UNL1111111111 0.5479 37 C 8.5644 -1.2495 -0.0336 C.ar 1 UNL1111111111 -0.0191 38 C -6.1899 0.0236 -1.0940 C.ar 1 UNL1111111111 -0.0406 39 C -5.3013 -0.3295 1.1932 C.ar 1 UNL1111111111 -0.0196 40 C 2.3633 -0.7966 -0.0051 C.3 1 UNL1111111111 -0.1225 41 C 0.0549 -2.4411 0.4360 C.3 1 UNL1111111111 0.1130 42 C -1.7867 -2.0027 -1.0868 C.3 1 UNL1111111111 0.0114 43 C 1.4133 0.1138 -0.8140 C.3 1 UNL1111111111 0.0088 44 C -4.9403 0.0208 -0.2379 C.3 1 UNL1111111111 0.0825 45 N -0.3689 -1.7459 -0.7991 N.am 1 UNL1111111111 -0.5095 46 H 1.7118 5.1801 -0.5687 H 1 UNL1111111111 0.2662 47 H 0.6442 3.3870 1.5490 H 1 UNL1111111111 0.1596 48 H -0.5295 4.3457 -1.1678 H 1 UNL1111111111 0.1491 49 H -1.2091 3.0087 -0.2333 H 1 UNL1111111111 0.1522 50 H -2.3853 5.1917 0.2695 H 1 UNL1111111111 0.1369 51 H -1.6066 4.5523 1.7273 H 1 UNL1111111111 0.1404 52 H -0.8560 5.8829 0.8451 H 1 UNL1111111111 0.1604 53 H 3.5138 3.9444 0.6477 H 1 UNL1111111111 0.1437 54 H 3.4285 5.6923 1.0013 H 1 UNL1111111111 0.1426 55 H 2.7248 4.5304 2.1472 H 1 UNL1111111111 0.1386 56 H 12.1072 0.2117 -0.6087 H 1 UNL1111111111 0.1478 57 H -9.3059 0.0079 -3.4007 H 1 UNL1111111111 0.1498 58 H -6.2536 -1.1202 4.8678 H 1 UNL1111111111 0.1474 59 H 10.8217 0.8372 1.4202 H 1 UNL1111111111 0.1489 60 H 11.1126 -1.3288 -2.2821 H 1 UNL1111111111 0.1486 61 H -8.0037 2.0976 -3.0834 H 1 UNL1111111111 0.1514 62 H -8.6384 -2.0615 -2.2037 H 1 UNL1111111111 0.1495 63 H -6.1607 1.2349 4.0882 H 1 UNL1111111111 0.1495 64 H -5.7323 -2.9676 3.2938 H 1 UNL1111111111 0.1457 65 H 8.5400 -0.0919 1.7813 H 1 UNL1111111111 0.1649 66 H 8.8484 -2.2627 -1.9189 H 1 UNL1111111111 0.1488 67 H -6.0004 2.1094 -1.6257 H 1 UNL1111111111 0.1593 68 H -6.6634 -2.0494 -0.7102 H 1 UNL1111111111 0.1532 69 H -5.5520 1.7442 1.7425 H 1 UNL1111111111 0.1555 70 H -5.1153 -2.4668 0.9535 H 1 UNL1111111111 0.1463 71 H 4.6764 -1.7082 1.3029 H 1 UNL1111111111 0.1359 72 H 4.6713 -2.1616 -0.4257 H 1 UNL1111111111 0.1091 73 H 3.8796 0.6113 0.7254 H 1 UNL1111111111 0.1648 74 H 4.0012 0.2746 -0.9899 H 1 UNL1111111111 0.1575 75 H 2.0329 -0.0761 2.0215 H 1 UNL1111111111 0.1558 76 H 2.5719 -1.7534 1.9261 H 1 UNL1111111111 0.1344 77 H 0.3055 -1.9730 2.5470 H 1 UNL1111111111 0.1444 78 H -0.2503 -0.6191 1.5779 H 1 UNL1111111111 0.1716 79 H -1.6684 -2.9063 1.7331 H 1 UNL1111111111 0.1554 80 H -0.8335 -4.3383 1.1222 H 1 UNL1111111111 0.1455 81 H -1.8906 -4.1850 -1.0279 H 1 UNL1111111111 0.1542 82 H -3.1556 -3.4116 -0.0630 H 1 UNL1111111111 0.1497 83 H 7.1726 -2.3122 1.2229 H 1 UNL1111111111 0.1504 84 H 6.9727 -2.6393 -0.5193 H 1 UNL1111111111 0.1185 85 H 6.3043 -0.1451 -0.6050 H 1 UNL1111111111 0.2633 86 H 0.0541 1.1034 0.4696 H 1 UNL1111111111 0.3293 87 H -4.3474 -1.6163 -1.4640 H 1 UNL1111111111 0.3172 88 H 2.3939 -1.7832 -0.5343 H 1 UNL1111111111 0.1398 89 H 0.9205 -3.0987 0.1614 H 1 UNL1111111111 0.1402 90 H -1.9357 -2.0580 -2.1960 H 1 UNL1111111111 0.1818 91 H 1.9781 0.5030 -1.7213 H 1 UNL1111111111 0.2020 92 H -4.4415 1.0373 -0.2494 H 1 UNL1111111111 0.1806 @BOND 1 1 3 2 2 1 4 1 3 1 33 am 4 2 4 1 5 2 7 1 6 2 46 1 7 4 5 1 8 4 47 1 9 5 6 1 10 5 48 1 11 5 49 1 12 6 50 1 13 6 51 1 14 6 52 1 15 7 53 1 16 7 54 1 17 7 55 1 18 8 35 2 19 9 36 2 20 10 13 ar 21 10 14 ar 22 10 56 1 23 11 15 ar 24 11 16 ar 25 11 57 1 26 12 17 ar 27 12 18 ar 28 12 58 1 29 13 19 ar 30 13 59 1 31 14 20 ar 32 14 60 1 33 15 21 ar 34 15 61 1 35 16 22 ar 36 16 62 1 37 17 23 ar 38 17 63 1 39 18 24 ar 40 18 64 1 41 19 37 ar 42 19 65 1 43 20 37 ar 44 20 66 1 45 21 38 ar 46 21 67 1 47 22 38 ar 48 22 68 1 49 23 39 ar 50 23 69 1 51 24 39 ar 52 24 70 1 53 25 26 1 54 25 32 1 55 25 71 1 56 25 72 1 57 26 40 1 58 26 73 1 59 26 74 1 60 27 28 1 61 27 40 1 62 27 75 1 63 27 76 1 64 28 41 1 65 28 77 1 66 28 78 1 67 29 30 1 68 29 41 1 69 29 79 1 70 29 80 1 71 30 42 1 72 30 81 1 73 30 82 1 74 31 32 1 75 31 37 1 76 31 83 1 77 31 84 1 78 32 85 1 79 33 43 1 80 33 86 1 81 34 35 am 82 34 44 1 83 34 87 1 84 35 42 1 85 36 43 1 86 36 45 am 87 38 44 1 88 39 44 1 89 40 43 1 90 40 88 1 91 41 45 1 92 41 89 1 93 42 45 1 94 42 90 1 95 43 91 1 96 44 92 1