@MOLECULE (2s)-2-({(2r)-3-(4-biphenylyl)-2-[(ethylsulfonyl)amino]propanoyl}amino)-n~1~-(4-carbamimidoylbenzyl)pentanediamide 78 80 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1860 -0.3455 1.1180 C.2 1 UNL1111111111 0.5430 2 O 0.2125 -0.7062 2.2100 O.2 1 UNL1111111111 -0.5646 3 N 0.6675 -0.1916 0.0559 N.am 1 UNL1111111111 -0.5845 4 C 2.1022 -0.4257 0.2315 C.3 1 UNL1111111111 0.0007 5 C 2.4833 -1.8896 -0.0629 C.3 1 UNL1111111111 -0.2748 6 C 1.9633 -2.8192 1.0332 C.3 1 UNL1111111111 -0.3574 7 C 2.8340 0.4663 -0.7887 C.2 1 UNL1111111111 0.5454 8 O 2.3113 0.8119 -1.8302 O.2 1 UNL1111111111 -0.5375 9 N 4.1084 0.8417 -0.4550 N.am 1 UNL1111111111 -0.5821 10 C 4.9006 1.6444 -1.4012 C.3 1 UNL1111111111 -0.0763 11 C 6.8853 0.1089 -1.4537 C.ar 1 UNL1111111111 -0.1580 12 C 8.2346 -0.1497 -1.2311 C.ar 1 UNL1111111111 -0.1034 13 C 9.0591 0.8612 -0.7341 C.ar 1 UNL1111111111 -0.0522 14 C 8.5473 2.1357 -0.4881 C.ar 1 UNL1111111111 -0.1311 15 C 7.1966 2.3908 -0.7105 C.ar 1 UNL1111111111 -0.1648 16 C 6.3645 1.3759 -1.1839 C.ar 1 UNL1111111111 -0.0286 17 C 10.4952 0.5729 -0.4808 C.2 1 UNL1111111111 0.4138 18 N 11.2334 0.0894 -1.4157 N.2 1 UNL1111111111 -0.6141 19 C 2.5885 -4.1844 0.8910 C.2 1 UNL1111111111 0.5996 20 O 3.4493 -4.4640 0.0828 O.2 1 UNL1111111111 -0.5347 21 N 2.1275 -5.1589 1.7601 N.am 1 UNL1111111111 -0.7067 22 C -2.2880 -1.4447 0.3833 C.3 1 UNL1111111111 -0.3068 23 N -2.3432 0.3681 2.0544 N.3 1 UNL1111111111 -0.8705 24 C -1.6790 -0.0889 0.8362 C.3 1 UNL1111111111 0.0304 25 S -2.9552 2.0076 2.1099 S.O2 1 UNL1111111111 2.3326 26 O -2.6974 2.4667 3.4522 O.2 1 UNL1111111111 -0.8992 27 O -2.4053 2.6772 0.9530 O.2 1 UNL1111111111 -0.9186 28 C -4.7116 1.7674 1.8973 C.3 1 UNL1111111111 -0.5539 29 C -5.3585 2.8913 1.1018 C.3 1 UNL1111111111 -0.4161 30 N 10.9425 0.9162 0.8076 N.pl3 1 UNL1111111111 -0.7090 31 C -4.7768 -1.6146 0.6490 C.ar 1 UNL1111111111 -0.1617 32 C -3.6794 -1.2199 -0.1183 C.ar 1 UNL1111111111 0.0239 33 C -3.8821 -0.5707 -1.3394 C.ar 1 UNL1111111111 -0.1650 34 C -5.1722 -0.2793 -1.7673 C.ar 1 UNL1111111111 -0.1430 35 C -6.2701 -0.6424 -0.9814 C.ar 1 UNL1111111111 -0.0354 36 C -6.0694 -1.3279 0.2187 C.ar 1 UNL1111111111 -0.1585 37 C -9.2187 1.3940 -2.1013 C.ar 1 UNL1111111111 -0.1375 38 C -7.9331 1.0482 -1.6942 C.ar 1 UNL1111111111 -0.1639 39 C -7.6256 -0.2861 -1.4126 C.ar 1 UNL1111111111 -0.0207 40 C -8.6077 -1.2710 -1.5410 C.ar 1 UNL1111111111 -0.1530 41 C -9.8915 -0.9206 -1.9522 C.ar 1 UNL1111111111 -0.1378 42 C -10.1979 0.4101 -2.2317 C.ar 1 UNL1111111111 -0.1490 43 H 0.3768 0.1434 -0.8575 H 1 UNL1111111111 0.3411 44 H 2.3907 -0.1566 1.2861 H 1 UNL1111111111 0.1781 45 H 2.0903 -2.2045 -1.0517 H 1 UNL1111111111 0.1696 46 H 3.5866 -1.9901 -0.1523 H 1 UNL1111111111 0.1713 47 H 2.1793 -2.3981 2.0404 H 1 UNL1111111111 0.1851 48 H 0.8561 -2.8851 0.9915 H 1 UNL1111111111 0.1733 49 H 4.5655 0.5474 0.3913 H 1 UNL1111111111 0.3195 50 H 4.6003 1.3971 -2.4524 H 1 UNL1111111111 0.1779 51 H 4.6465 2.7231 -1.2652 H 1 UNL1111111111 0.1531 52 H 6.2378 -0.6776 -1.8432 H 1 UNL1111111111 0.1682 53 H 8.6560 -1.1317 -1.4571 H 1 UNL1111111111 0.1744 54 H 9.2040 2.9300 -0.1323 H 1 UNL1111111111 0.1641 55 H 6.7962 3.3845 -0.5142 H 1 UNL1111111111 0.1586 56 H 12.2068 -0.1064 -1.2780 H 1 UNL1111111111 0.2744 57 H 1.4367 -4.9818 2.4526 H 1 UNL1111111111 0.3034 58 H 2.5116 -6.0814 1.7254 H 1 UNL1111111111 0.3117 59 H -1.6566 -1.9031 -0.4040 H 1 UNL1111111111 0.1560 60 H -2.2730 -2.1586 1.2328 H 1 UNL1111111111 0.1653 61 H -1.8817 0.0237 2.9025 H 1 UNL1111111111 0.3272 62 H -1.7939 0.6631 0.0035 H 1 UNL1111111111 0.1839 63 H -5.2004 1.6691 2.8883 H 1 UNL1111111111 0.1805 64 H -4.9023 0.7939 1.3891 H 1 UNL1111111111 0.1937 65 H -6.4088 2.6562 0.8806 H 1 UNL1111111111 0.1471 66 H -5.3535 3.8483 1.6410 H 1 UNL1111111111 0.1518 67 H -4.8610 3.0610 0.1335 H 1 UNL1111111111 0.1656 68 H 10.2794 1.1038 1.5292 H 1 UNL1111111111 0.2997 69 H 11.8355 0.6007 1.1212 H 1 UNL1111111111 0.2958 70 H -4.6228 -2.1339 1.5936 H 1 UNL1111111111 0.1576 71 H -3.0317 -0.2802 -1.9543 H 1 UNL1111111111 0.1579 72 H -5.3324 0.2344 -2.7143 H 1 UNL1111111111 0.1571 73 H -6.9255 -1.6248 0.8218 H 1 UNL1111111111 0.1541 74 H -9.4579 2.4333 -2.3192 H 1 UNL1111111111 0.1514 75 H -7.1663 1.8137 -1.5905 H 1 UNL1111111111 0.1543 76 H -8.3647 -2.3104 -1.3278 H 1 UNL1111111111 0.1566 77 H -10.6560 -1.6886 -2.0562 H 1 UNL1111111111 0.1514 78 H -11.2015 0.6812 -2.5528 H 1 UNL1111111111 0.1501 @BOND 1 1 2 2 2 1 3 am 3 1 24 1 4 3 4 1 5 3 43 1 6 4 5 1 7 4 7 1 8 4 44 1 9 5 6 1 10 5 45 1 11 5 46 1 12 6 19 1 13 6 47 1 14 6 48 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 49 1 19 10 16 1 20 10 50 1 21 10 51 1 22 11 12 ar 23 11 16 ar 24 11 52 1 25 12 13 ar 26 12 53 1 27 13 14 ar 28 13 17 1 29 14 15 ar 30 14 54 1 31 15 16 ar 32 15 55 1 33 17 18 2 34 17 30 1 35 18 56 1 36 19 20 2 37 19 21 am 38 21 57 1 39 21 58 1 40 22 24 1 41 22 32 1 42 22 59 1 43 22 60 1 44 23 24 1 45 23 25 1 46 23 61 1 47 24 62 1 48 25 26 2 49 25 27 2 50 25 28 1 51 28 29 1 52 28 63 1 53 28 64 1 54 29 65 1 55 29 66 1 56 29 67 1 57 30 68 1 58 30 69 1 59 31 32 ar 60 31 36 ar 61 31 70 1 62 32 33 ar 63 33 34 ar 64 33 71 1 65 34 35 ar 66 34 72 1 67 35 36 ar 68 35 39 1 69 36 73 1 70 37 38 ar 71 37 42 ar 72 37 74 1 73 38 39 ar 74 38 75 1 75 39 40 ar 76 40 41 ar 77 40 76 1 78 41 42 ar 79 41 77 1 80 42 78 1