@MOLECULE 5-[(3-carboxybenzyl)oxy]-n-(ethylsulfonyl)-d-tryptophyl-n~1~-(4-carbamimidoylbenzyl)-l-glutamamide 89 92 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3728 -2.7055 0.2302 C.2 1 UNL1111111111 0.5450 2 O 1.0815 -3.6712 0.4540 O.2 1 UNL1111111111 -0.5781 3 N 0.9105 -1.5059 -0.1609 N.am 1 UNL1111111111 -0.5792 4 C 2.3658 -1.3673 -0.2464 C.3 1 UNL1111111111 -0.0015 5 C 2.8990 -1.7363 -1.6444 C.3 1 UNL1111111111 -0.2737 6 C 2.8482 -3.2491 -1.8572 C.3 1 UNL1111111111 -0.3592 7 C 2.7113 0.1086 0.0193 C.2 1 UNL1111111111 0.5463 8 O 1.9414 1.0108 -0.2395 O.2 1 UNL1111111111 -0.5310 9 N 3.9510 0.3379 0.5591 N.am 1 UNL1111111111 -0.5865 10 C 4.3973 1.7171 0.8062 C.3 1 UNL1111111111 -0.0766 11 C 6.5539 1.3691 -0.4416 C.ar 1 UNL1111111111 -0.1618 12 C 7.9421 1.4411 -0.5218 C.ar 1 UNL1111111111 -0.1052 13 C 8.6698 1.9431 0.5575 C.ar 1 UNL1111111111 -0.0545 14 C 8.0151 2.4048 1.6998 C.ar 1 UNL1111111111 -0.1260 15 C 6.6271 2.3294 1.7774 C.ar 1 UNL1111111111 -0.1685 16 C 5.8965 1.8019 0.7117 C.ar 1 UNL1111111111 -0.0234 17 C 10.1543 1.9896 0.4890 C.2 1 UNL1111111111 0.4155 18 N 10.7470 2.6866 -0.4137 N.2 1 UNL1111111111 -0.6142 19 C 3.6913 -3.6377 -3.0449 C.2 1 UNL1111111111 0.5997 20 O 4.3159 -2.8559 -3.7311 O.2 1 UNL1111111111 -0.5358 21 N 3.7339 -4.9901 -3.3416 N.am 1 UNL1111111111 -0.7083 22 C -1.7089 -3.2584 -1.0332 C.3 1 UNL1111111111 -0.2606 23 N -1.5141 -3.7731 1.3667 N.3 1 UNL1111111111 -0.8656 24 C -1.1616 -2.7901 0.3446 C.3 1 UNL1111111111 0.0357 25 S -2.1433 -3.1989 2.8924 S.O2 1 UNL1111111111 2.3343 26 O -1.7430 -4.1893 3.8626 O.2 1 UNL1111111111 -0.9048 27 O -1.7508 -1.8144 3.0093 O.2 1 UNL1111111111 -0.9106 28 C -3.9071 -3.3079 2.6241 C.3 1 UNL1111111111 -0.5556 29 C -4.6733 -2.2334 3.3796 C.3 1 UNL1111111111 -0.4174 30 N 10.8002 1.2642 1.5054 N.pl3 1 UNL1111111111 -0.7121 31 C -6.1922 -0.3074 -1.0442 C.ar 1 UNL1111111111 -0.2513 32 C -6.4609 -1.6604 -0.9359 C.ar 1 UNL1111111111 -0.1544 33 C -5.3781 -2.5436 -0.9501 C.ar 1 UNL1111111111 0.0313 34 C -4.0232 -2.0852 -1.0593 C.ar 1 UNL1111111111 -0.0150 35 C -3.7660 -0.7206 -1.1685 C.ar 1 UNL1111111111 -0.2208 36 C -4.8597 0.1404 -1.1659 C.ar 1 UNL1111111111 0.2102 37 N -5.3507 -3.9392 -0.8469 N.ar 1 UNL1111111111 -0.3898 38 C -4.0190 -4.3553 -0.8996 C.ar 1 UNL1111111111 -0.0131 39 C -3.1849 -3.2532 -1.0157 C.ar 1 UNL1111111111 -0.1131 40 O -4.4972 1.4434 -1.3348 O.3 1 UNL1111111111 -0.3286 41 C -5.4854 2.4410 -1.0561 C.3 1 UNL1111111111 -0.0537 42 C -3.2620 6.1060 -1.2698 C.ar 1 UNL1111111111 -0.0624 43 C -3.0956 5.1258 -2.2460 C.ar 1 UNL1111111111 -0.1808 44 C -3.8218 3.9390 -2.1760 C.ar 1 UNL1111111111 -0.0801 45 C -4.7170 3.7263 -1.1242 C.ar 1 UNL1111111111 -0.0584 46 C -4.8841 4.6968 -0.1398 C.ar 1 UNL1111111111 -0.0884 47 C -4.1577 5.8878 -0.2214 C.ar 1 UNL1111111111 -0.1485 48 C -4.3639 6.8897 0.8339 C.2 1 UNL1111111111 0.6431 49 O -3.5850 7.9897 0.6460 O.3 1 UNL1111111111 -0.5578 50 O -5.1083 6.8302 1.7801 O.2 1 UNL1111111111 -0.5046 51 H 0.3636 -0.6678 -0.3272 H 1 UNL1111111111 0.3421 52 H 2.8390 -2.0340 0.5300 H 1 UNL1111111111 0.1773 53 H 2.3202 -1.2155 -2.4345 H 1 UNL1111111111 0.1700 54 H 3.9404 -1.3697 -1.7702 H 1 UNL1111111111 0.1702 55 H 3.1901 -3.7864 -0.9443 H 1 UNL1111111111 0.1852 56 H 1.7985 -3.5840 -1.9955 H 1 UNL1111111111 0.1761 57 H 4.6015 -0.3985 0.7747 H 1 UNL1111111111 0.3190 58 H 3.9185 2.4095 0.0650 H 1 UNL1111111111 0.1798 59 H 4.0233 2.0449 1.8062 H 1 UNL1111111111 0.1532 60 H 5.9811 0.9810 -1.2847 H 1 UNL1111111111 0.1685 61 H 8.4615 1.1214 -1.4271 H 1 UNL1111111111 0.1716 62 H 8.5889 2.8283 2.5245 H 1 UNL1111111111 0.1639 63 H 6.1177 2.6856 2.6715 H 1 UNL1111111111 0.1587 64 H 11.7461 2.7420 -0.4725 H 1 UNL1111111111 0.2740 65 H 3.2554 -5.6753 -2.8033 H 1 UNL1111111111 0.3035 66 H 4.2792 -5.3160 -4.1134 H 1 UNL1111111111 0.3112 67 H -1.3260 -2.5912 -1.8343 H 1 UNL1111111111 0.1561 68 H -1.3161 -4.2709 -1.2643 H 1 UNL1111111111 0.1599 69 H -0.8434 -4.5461 1.4125 H 1 UNL1111111111 0.3251 70 H -1.5958 -1.7791 0.5841 H 1 UNL1111111111 0.1805 71 H -4.1266 -3.2268 1.5350 H 1 UNL1111111111 0.1924 72 H -4.2671 -4.3149 2.9145 H 1 UNL1111111111 0.1757 73 H -5.7434 -2.2718 3.1369 H 1 UNL1111111111 0.1423 74 H -4.5891 -2.3411 4.4698 H 1 UNL1111111111 0.1522 75 H -4.3286 -1.2173 3.1247 H 1 UNL1111111111 0.1693 76 H 10.2828 0.6192 2.0630 H 1 UNL1111111111 0.3007 77 H 11.7806 1.0922 1.4489 H 1 UNL1111111111 0.2962 78 H -7.0138 0.4031 -1.0452 H 1 UNL1111111111 0.1659 79 H -7.4797 -2.0252 -0.8449 H 1 UNL1111111111 0.1570 80 H -2.7545 -0.3351 -1.2569 H 1 UNL1111111111 0.1796 81 H -6.1479 -4.5275 -0.8298 H 1 UNL1111111111 0.3110 82 H -3.7604 -5.3967 -0.8359 H 1 UNL1111111111 0.1677 83 H -6.2709 2.3938 -1.8353 H 1 UNL1111111111 0.1380 84 H -5.9317 2.2581 -0.0611 H 1 UNL1111111111 0.1420 85 H -2.6937 7.0382 -1.3214 H 1 UNL1111111111 0.1746 86 H -2.3937 5.2865 -3.0632 H 1 UNL1111111111 0.1610 87 H -3.6864 3.1661 -2.9357 H 1 UNL1111111111 0.1665 88 H -5.5708 4.5387 0.6962 H 1 UNL1111111111 0.1745 89 H -3.7046 8.6747 1.3502 H 1 UNL1111111111 0.3573 @BOND 1 1 2 2 2 1 3 am 3 1 24 1 4 3 4 1 5 3 51 1 6 4 5 1 7 4 7 1 8 4 52 1 9 5 6 1 10 5 53 1 11 5 54 1 12 6 19 1 13 6 55 1 14 6 56 1 15 7 8 2 16 7 9 am 17 9 10 1 18 9 57 1 19 10 16 1 20 10 58 1 21 10 59 1 22 11 12 ar 23 11 16 ar 24 11 60 1 25 12 13 ar 26 12 61 1 27 13 14 ar 28 13 17 1 29 14 15 ar 30 14 62 1 31 15 16 ar 32 15 63 1 33 17 18 2 34 17 30 1 35 18 64 1 36 19 20 2 37 19 21 am 38 21 65 1 39 21 66 1 40 22 24 1 41 22 39 1 42 22 67 1 43 22 68 1 44 23 24 1 45 23 25 1 46 23 69 1 47 24 70 1 48 25 26 2 49 25 27 2 50 25 28 1 51 28 29 1 52 28 71 1 53 28 72 1 54 29 73 1 55 29 74 1 56 29 75 1 57 30 76 1 58 30 77 1 59 31 32 ar 60 31 36 ar 61 31 78 1 62 32 33 ar 63 32 79 1 64 33 34 ar 65 33 37 ar 66 34 35 ar 67 34 39 ar 68 35 36 ar 69 35 80 1 70 36 40 1 71 37 38 ar 72 37 81 1 73 38 39 ar 74 38 82 1 75 40 41 1 76 41 45 1 77 41 83 1 78 41 84 1 79 42 43 ar 80 42 47 ar 81 42 85 1 82 43 44 ar 83 43 86 1 84 44 45 ar 85 44 87 1 86 45 46 ar 87 46 47 ar 88 46 88 1 89 47 48 1 90 48 49 1 91 48 50 2 92 49 89 1