@MOLECULE 4-{[(3s)-1-(2-{(2s)-2-[2-(6-carbamimidoyl-1-ethyl-1h-indol-2-yl)ethyl]-1-pyrrolidinyl}-2-oxoethyl)-2-oxo-3-azepanyl]amino}butanoic acid 81 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0535 -1.6824 1.1627 O.2 1 UNL1111111111 -0.5683 2 O -3.1576 0.8874 -1.4967 O.2 1 UNL1111111111 -0.5146 3 O 2.0025 2.2503 -0.6956 O.3 1 UNL1111111111 -0.5894 4 O 1.3429 3.7567 -2.1987 O.2 1 UNL1111111111 -0.4962 5 N -2.5446 -3.0269 -0.5595 N.am 1 UNL1111111111 -0.5157 6 N -4.7495 -0.0710 -0.2378 N.am 1 UNL1111111111 -0.4818 7 N 2.4060 -1.0103 0.9605 N.ar 1 UNL1111111111 -0.2832 8 N -3.1596 3.3286 -0.2512 N.3 1 UNL1111111111 -0.5450 9 N 6.7991 2.0437 -1.3517 N.pl3 1 UNL1111111111 -0.7165 10 N 7.1030 2.0364 1.0181 N.2 1 UNL1111111111 -0.6273 11 C -1.3784 -3.6091 0.1370 C.3 1 UNL1111111111 0.1146 12 C -1.0388 -4.8612 -0.7026 C.3 1 UNL1111111111 -0.2958 13 C -1.5359 -4.5462 -2.1259 C.3 1 UNL1111111111 -0.2745 14 C -2.5921 -3.4273 -1.9740 C.3 1 UNL1111111111 -0.0634 15 C -0.2118 -2.6017 0.1528 C.3 1 UNL1111111111 -0.3074 16 C 0.8389 -2.9826 1.2032 C.3 1 UNL1111111111 -0.2865 17 C -3.2647 -2.0100 0.0074 C.2 1 UNL1111111111 0.5538 18 C -4.3724 -1.3574 -0.8226 C.3 1 UNL1111111111 -0.1586 19 C 2.1468 -2.3786 0.8499 C.ar 1 UNL1111111111 0.1396 20 C -4.0570 2.2814 0.2843 C.3 1 UNL1111111111 -0.0242 21 C -5.4248 -0.1495 1.0681 C.3 1 UNL1111111111 -0.0636 22 C -5.5080 2.8043 0.2132 C.3 1 UNL1111111111 -0.2800 23 C -6.6931 0.7207 1.0587 C.3 1 UNL1111111111 -0.2892 24 C -6.3855 2.1984 1.3122 C.3 1 UNL1111111111 -0.2706 25 C -3.9162 1.0087 -0.5593 C.2 1 UNL1111111111 0.5697 26 C 3.2600 -3.0195 0.3203 C.ar 1 UNL1111111111 -0.3111 27 C 3.7154 -0.7746 0.5392 C.ar 1 UNL1111111111 0.0779 28 C 4.2697 -2.0283 0.1156 C.ar 1 UNL1111111111 -0.0391 29 C 1.5560 -0.0051 1.5828 C.3 1 UNL1111111111 -0.0593 30 C -1.7249 2.9647 -0.1531 C.3 1 UNL1111111111 -0.1073 31 C 4.4557 0.4130 0.4857 C.ar 1 UNL1111111111 -0.1764 32 C 5.5808 -2.0732 -0.3695 C.ar 1 UNL1111111111 -0.1264 33 C -0.8637 4.2400 -0.2047 C.3 1 UNL1111111111 -0.2798 34 C 1.9058 0.1856 3.0616 C.3 1 UNL1111111111 -0.4672 35 C 5.7476 0.3228 0.0015 C.ar 1 UNL1111111111 -0.0397 36 C 6.3101 -0.9010 -0.4225 C.ar 1 UNL1111111111 -0.1667 37 C 0.5995 3.9363 0.1209 C.3 1 UNL1111111111 -0.3408 38 C 6.5934 1.5452 -0.0556 C.2 1 UNL1111111111 0.4295 39 C 1.3029 3.3582 -1.0678 C.2 1 UNL1111111111 0.6591 40 H -1.6795 -3.8681 1.1821 H 1 UNL1111111111 0.1524 41 H 0.0401 -5.0822 -0.6864 H 1 UNL1111111111 0.1541 42 H -1.5488 -5.7499 -0.2953 H 1 UNL1111111111 0.1426 43 H -1.9615 -5.4382 -2.6095 H 1 UNL1111111111 0.1408 44 H -0.7015 -4.2096 -2.7652 H 1 UNL1111111111 0.1491 45 H -3.6085 -3.7929 -2.2268 H 1 UNL1111111111 0.1326 46 H -2.3607 -2.5649 -2.6379 H 1 UNL1111111111 0.1439 47 H 0.2476 -2.5347 -0.8526 H 1 UNL1111111111 0.1604 48 H -0.6080 -1.5864 0.3642 H 1 UNL1111111111 0.1651 49 H 0.5044 -2.6648 2.2144 H 1 UNL1111111111 0.1624 50 H 0.9452 -4.0866 1.2680 H 1 UNL1111111111 0.1607 51 H -5.2598 -2.0281 -0.8658 H 1 UNL1111111111 0.1633 52 H -4.0403 -1.1913 -1.8795 H 1 UNL1111111111 0.1912 53 H -3.7931 2.0170 1.3453 H 1 UNL1111111111 0.1363 54 H -5.6962 -1.2075 1.2861 H 1 UNL1111111111 0.1466 55 H -4.7361 0.1445 1.8924 H 1 UNL1111111111 0.1464 56 H -5.9336 2.5907 -0.7887 H 1 UNL1111111111 0.1654 57 H -5.5210 3.9088 0.2933 H 1 UNL1111111111 0.1455 58 H -7.2179 0.6031 0.0896 H 1 UNL1111111111 0.1568 59 H -7.3927 0.3473 1.8308 H 1 UNL1111111111 0.1387 60 H -5.9052 2.3247 2.3009 H 1 UNL1111111111 0.1370 61 H -7.3368 2.7646 1.3732 H 1 UNL1111111111 0.1397 62 H 3.3590 -4.0574 0.1005 H 1 UNL1111111111 0.1644 63 H -3.3472 4.2175 0.2104 H 1 UNL1111111111 0.2538 64 H 0.4863 -0.2981 1.4697 H 1 UNL1111111111 0.1533 65 H 1.6806 0.9603 1.0303 H 1 UNL1111111111 0.1707 66 H -1.4956 2.3728 0.7578 H 1 UNL1111111111 0.1146 67 H -1.4948 2.3138 -1.0346 H 1 UNL1111111111 0.1849 68 H 4.0404 1.3545 0.8349 H 1 UNL1111111111 0.1731 69 H 6.0052 -3.0220 -0.6889 H 1 UNL1111111111 0.1556 70 H -1.2511 4.9971 0.5039 H 1 UNL1111111111 0.1369 71 H -0.9552 4.7042 -1.2111 H 1 UNL1111111111 0.1736 72 H 1.7827 -0.7430 3.6304 H 1 UNL1111111111 0.1523 73 H 1.2671 0.9472 3.5207 H 1 UNL1111111111 0.1505 74 H 2.9504 0.5024 3.1876 H 1 UNL1111111111 0.1650 75 H 7.3395 -0.9084 -0.7770 H 1 UNL1111111111 0.1610 76 H 1.1280 4.8697 0.4182 H 1 UNL1111111111 0.1737 77 H 0.6773 3.2614 1.0009 H 1 UNL1111111111 0.1802 78 H 7.2345 2.9270 -1.4911 H 1 UNL1111111111 0.2926 79 H 6.2568 1.6990 -2.1138 H 1 UNL1111111111 0.3036 80 H 7.6876 2.8485 1.0051 H 1 UNL1111111111 0.2675 81 H 2.5070 1.8158 -1.4244 H 1 UNL1111111111 0.3630 @BOND 1 1 17 2 2 2 25 2 3 3 39 1 4 3 81 1 5 4 39 2 6 5 11 1 7 5 14 1 8 5 17 am 9 6 18 1 10 6 21 1 11 6 25 am 12 7 19 ar 13 7 27 ar 14 7 29 1 15 8 20 1 16 8 30 1 17 8 63 1 18 9 38 1 19 9 78 1 20 9 79 1 21 10 38 2 22 10 80 1 23 11 12 1 24 11 15 1 25 11 40 1 26 12 13 1 27 12 41 1 28 12 42 1 29 13 14 1 30 13 43 1 31 13 44 1 32 14 45 1 33 14 46 1 34 15 16 1 35 15 47 1 36 15 48 1 37 16 19 1 38 16 49 1 39 16 50 1 40 17 18 1 41 18 51 1 42 18 52 1 43 19 26 ar 44 20 22 1 45 20 25 1 46 20 53 1 47 21 23 1 48 21 54 1 49 21 55 1 50 22 24 1 51 22 56 1 52 22 57 1 53 23 24 1 54 23 58 1 55 23 59 1 56 24 60 1 57 24 61 1 58 26 28 ar 59 26 62 1 60 27 28 ar 61 27 31 ar 62 28 32 ar 63 29 34 1 64 29 64 1 65 29 65 1 66 30 33 1 67 30 66 1 68 30 67 1 69 31 35 ar 70 31 68 1 71 32 36 ar 72 32 69 1 73 33 37 1 74 33 70 1 75 33 71 1 76 34 72 1 77 34 73 1 78 34 74 1 79 35 36 ar 80 35 38 1 81 36 75 1 82 37 39 1 83 37 76 1 84 37 77 1