@MOLECULE (2e)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5h-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)acrylic acid 85 91 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4375 3.1208 -0.0235 N.am 1 UNL1111111111 -0.6388 2 C -2.7147 3.6734 0.4567 C.3 1 UNL1111111111 0.1813 3 C -3.8234 2.5932 0.5088 C.2 1 UNL1111111111 0.5705 4 N -3.7588 1.5961 -0.4670 N.am 1 UNL1111111111 -0.5542 5 C -4.6315 0.4933 -0.5343 C.ar 1 UNL1111111111 0.2611 6 O -4.7462 2.6825 1.2822 O.2 1 UNL1111111111 -0.4942 7 C -4.1805 -0.6433 -1.2366 C.ar 1 UNL1111111111 -0.2713 8 C -5.0110 -1.7441 -1.3690 C.ar 1 UNL1111111111 -0.0711 9 C -6.2964 -1.7442 -0.8071 C.ar 1 UNL1111111111 -0.1181 10 C -6.7356 -0.6083 -0.1164 C.ar 1 UNL1111111111 -0.0660 11 C -5.9186 0.5059 0.0219 C.ar 1 UNL1111111111 -0.2320 12 C -7.1319 -2.9240 -0.9651 C.2 1 UNL1111111111 -0.0037 13 C -8.2087 -3.2031 -0.2114 C.2 1 UNL1111111111 -0.3157 14 C -8.9773 -4.4189 -0.4645 C.2 1 UNL1111111111 0.6507 15 O -8.7688 -5.2996 -1.2631 O.2 1 UNL1111111111 -0.5256 16 C -3.1798 4.7979 -0.5079 C.3 1 UNL1111111111 -0.2990 17 C -2.5615 4.3419 1.8411 C.3 1 UNL1111111111 -0.2968 18 C -2.9174 6.1346 0.2085 C.3 1 UNL1111111111 -0.2634 19 C -2.2212 5.8059 1.5419 C.3 1 UNL1111111111 -0.2626 20 O -10.0634 -4.4869 0.3560 O.3 1 UNL1111111111 -0.5589 21 C -0.8902 2.0037 0.6089 C.2 1 UNL1111111111 0.5688 22 C 0.4422 1.5267 0.1628 C.ar 1 UNL1111111111 -0.1227 23 C 1.0424 1.9610 -1.0394 C.ar 1 UNL1111111111 -0.1645 24 C 2.2660 1.4647 -1.4452 C.ar 1 UNL1111111111 -0.1211 25 C 1.0459 0.5792 0.9739 C.ar 1 UNL1111111111 -0.1130 26 N 3.0734 -0.9368 1.1036 N.ar 1 UNL1111111111 -0.2732 27 C 2.2772 0.0657 0.5548 C.ar 1 UNL1111111111 0.0859 28 C 2.9117 0.5064 -0.6546 C.ar 1 UNL1111111111 -0.0381 29 C 4.1432 -0.2220 -0.7787 C.ar 1 UNL1111111111 -0.1222 30 C 4.2205 -1.0873 0.3094 C.ar 1 UNL1111111111 0.0896 31 C 5.1647 -0.0659 -1.8419 C.3 1 UNL1111111111 -0.0873 32 C 5.2466 -2.0509 0.6584 C.ar 1 UNL1111111111 -0.1004 33 C 4.5833 -0.4722 -3.2108 C.3 1 UNL1111111111 -0.2640 34 C 5.6447 -0.3100 -4.3053 C.3 1 UNL1111111111 -0.2610 35 C 6.1633 1.1340 -4.3431 C.3 1 UNL1111111111 -0.2653 36 C 6.7444 1.5332 -2.9798 C.3 1 UNL1111111111 -0.2597 37 C 5.6855 1.3856 -1.8807 C.3 1 UNL1111111111 -0.2619 38 O -1.5552 1.4067 1.4329 O.2 1 UNL1111111111 -0.5062 39 C 5.7039 -2.9255 -0.3365 C.ar 1 UNL1111111111 -0.0864 40 C 6.7477 -3.8061 -0.0865 C.ar 1 UNL1111111111 -0.1867 41 C 7.3526 -3.8265 1.1719 C.ar 1 UNL1111111111 -0.0846 42 C 6.8959 -2.9920 2.1821 C.ar 1 UNL1111111111 -0.2349 43 C 5.8247 -2.1129 1.9387 C.ar 1 UNL1111111111 0.2158 44 C 2.9587 -1.4940 2.4306 C.3 1 UNL1111111111 -0.1547 45 N 5.3993 -1.3055 3.0176 N.am 1 UNL1111111111 -0.5692 46 C 4.0847 -0.9676 3.3222 C.2 1 UNL1111111111 0.5561 47 O 3.8746 -0.2951 4.3050 O.2 1 UNL1111111111 -0.4734 48 H -0.8408 3.7680 -0.5202 H 1 UNL1111111111 0.3165 49 H -2.8955 1.5236 -1.0034 H 1 UNL1111111111 0.3217 50 H -3.1796 -0.6635 -1.6603 H 1 UNL1111111111 0.1605 51 H -4.6558 -2.6232 -1.9085 H 1 UNL1111111111 0.1523 52 H -7.7373 -0.5888 0.3173 H 1 UNL1111111111 0.1572 53 H -6.2807 1.3795 0.5685 H 1 UNL1111111111 0.1974 54 H -6.8277 -3.6187 -1.7635 H 1 UNL1111111111 0.1656 55 H -8.5615 -2.5743 0.6054 H 1 UNL1111111111 0.1899 56 H -2.6637 4.7453 -1.4800 H 1 UNL1111111111 0.1458 57 H -4.2555 4.6893 -0.7419 H 1 UNL1111111111 0.1610 58 H -3.5067 4.2656 2.4177 H 1 UNL1111111111 0.1801 59 H -1.8005 3.8398 2.4605 H 1 UNL1111111111 0.1632 60 H -2.3063 6.8120 -0.4075 H 1 UNL1111111111 0.1327 61 H -3.8685 6.6649 0.3922 H 1 UNL1111111111 0.1430 62 H -2.5586 6.4734 2.3509 H 1 UNL1111111111 0.1412 63 H -1.1302 5.9480 1.4618 H 1 UNL1111111111 0.1344 64 H -10.6090 -5.2970 0.2130 H 1 UNL1111111111 0.3508 65 H 0.5312 2.6851 -1.6697 H 1 UNL1111111111 0.1483 66 H 2.7272 1.8006 -2.3724 H 1 UNL1111111111 0.1585 67 H 0.5673 0.2428 1.8963 H 1 UNL1111111111 0.1869 68 H 6.0427 -0.7299 -1.6237 H 1 UNL1111111111 0.1462 69 H 4.2234 -1.5159 -3.1728 H 1 UNL1111111111 0.1322 70 H 3.6963 0.1436 -3.4453 H 1 UNL1111111111 0.1394 71 H 6.4847 -1.0067 -4.1269 H 1 UNL1111111111 0.1340 72 H 5.2211 -0.5877 -5.2871 H 1 UNL1111111111 0.1273 73 H 6.9304 1.2414 -5.1305 H 1 UNL1111111111 0.1258 74 H 5.3430 1.8221 -4.6187 H 1 UNL1111111111 0.1342 75 H 7.6243 0.9054 -2.7453 H 1 UNL1111111111 0.1352 76 H 7.1127 2.5744 -3.0133 H 1 UNL1111111111 0.1289 77 H 4.8524 2.0891 -2.0549 H 1 UNL1111111111 0.1392 78 H 6.1095 1.6560 -0.8960 H 1 UNL1111111111 0.1396 79 H 5.2279 -2.9067 -1.3202 H 1 UNL1111111111 0.1662 80 H 7.0955 -4.4777 -0.8687 H 1 UNL1111111111 0.1586 81 H 8.1820 -4.5073 1.3638 H 1 UNL1111111111 0.1522 82 H 7.3591 -3.0257 3.1666 H 1 UNL1111111111 0.1649 83 H 1.9732 -1.2212 2.8907 H 1 UNL1111111111 0.1996 84 H 2.9925 -2.6118 2.3848 H 1 UNL1111111111 0.1804 85 H 6.1194 -0.9877 3.6682 H 1 UNL1111111111 0.3311 @BOND 1 1 21 am 2 1 48 1 3 2 1 1 4 3 2 1 5 3 4 am 6 4 49 1 7 5 4 1 8 6 3 2 9 7 5 ar 10 7 50 1 11 8 7 ar 12 8 51 1 13 9 8 ar 14 9 10 ar 15 10 11 ar 16 10 52 1 17 11 5 ar 18 11 53 1 19 12 9 1 20 12 13 2 21 12 54 1 22 13 55 1 23 14 13 1 24 14 20 1 25 15 14 2 26 16 2 1 27 16 56 1 28 16 57 1 29 17 2 1 30 17 58 1 31 17 59 1 32 18 16 1 33 18 60 1 34 18 61 1 35 19 17 1 36 19 18 1 37 19 62 1 38 19 63 1 39 20 64 1 40 21 22 1 41 22 25 ar 42 22 23 ar 43 23 24 ar 44 23 65 1 45 24 28 ar 46 24 66 1 47 25 27 ar 48 25 67 1 49 26 30 ar 50 27 26 ar 51 27 28 ar 52 28 29 ar 53 29 31 1 54 30 29 ar 55 30 32 1 56 31 37 1 57 31 33 1 58 31 68 1 59 32 39 ar 60 33 34 1 61 33 69 1 62 33 70 1 63 34 71 1 64 34 72 1 65 35 34 1 66 35 73 1 67 35 74 1 68 36 35 1 69 36 75 1 70 36 76 1 71 37 36 1 72 37 77 1 73 37 78 1 74 38 21 2 75 39 40 ar 76 39 79 1 77 40 80 1 78 41 40 ar 79 41 81 1 80 42 41 ar 81 42 82 1 82 43 32 ar 83 43 42 ar 84 44 26 1 85 44 46 1 86 44 83 1 87 44 84 1 88 45 43 1 89 45 85 1 90 46 45 am 91 47 46 2