@MOLECULE phenyl (3r)-3-({n-[(benzyloxy)carbonyl]-l-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2370 1.4949 0.2452 C.2 1 UNL111111111 0.7221 2 O 0.3447 0.6272 1.0856 O.2 1 UNL111111111 -0.5666 3 O 0.1624 2.8350 0.5224 O.3 1 UNL111111111 -0.4240 4 C -0.2821 3.1280 1.8507 C.3 1 UNL111111111 -0.0072 5 C -1.7585 2.8900 1.9458 C.ar 1 UNL111111111 -0.0538 6 C -2.5658 3.1113 0.8291 C.ar 1 UNL111111111 -0.1459 7 C -3.9350 2.8699 0.9022 C.ar 1 UNL111111111 -0.1441 8 C -4.5021 2.4212 2.0938 C.ar 1 UNL111111111 -0.1468 9 C -3.6964 2.2103 3.2116 C.ar 1 UNL111111111 -0.1490 10 C -2.3234 2.4380 3.1381 C.ar 1 UNL111111111 -0.1528 11 N 0.2350 1.2997 -1.1165 N.am 1 UNL111111111 -0.5889 12 C -0.0371 -0.0509 -1.6240 C.3 1 UNL111111111 0.0189 13 C 1.3032 -0.8024 -1.7825 C.2 1 UNL111111111 0.5662 14 O 1.7751 -1.0747 -2.8680 O.2 1 UNL111111111 -0.5612 15 C -0.7499 0.0255 -2.9833 C.3 1 UNL111111111 -0.3146 16 C -2.0912 0.6673 -2.8168 C.ar 1 UNL111111111 0.0092 17 C -2.2972 1.9916 -3.2071 C.ar 1 UNL111111111 -0.1800 18 C -3.1340 -0.0533 -2.2317 C.ar 1 UNL111111111 -0.1711 19 C -3.5379 2.5921 -3.0023 C.ar 1 UNL111111111 -0.1374 20 C -4.3710 0.5501 -2.0250 C.ar 1 UNL111111111 -0.1269 21 C -4.5749 1.8745 -2.4097 C.ar 1 UNL111111111 -0.1676 22 C 4.2584 -0.9360 -0.0340 C.3 1 UNL111111111 -0.3108 23 C 3.1683 -1.8840 -0.5810 C.3 1 UNL111111111 0.0977 24 C 3.0602 -3.1361 0.3279 C.3 1 UNL111111111 -0.2899 25 C 1.9224 -4.0643 -0.1028 C.3 1 UNL111111111 -0.5672 26 S 0.4981 -3.9974 0.9608 S.O2 1 UNL111111111 2.3557 27 O -0.1038 -5.2997 1.0293 O.2 1 UNL111111111 -0.8830 28 O 0.7519 -3.2417 2.1572 O.2 1 UNL111111111 -0.8837 29 O -0.4827 -3.0513 -0.0277 O.3 1 UNL111111111 -0.7091 30 N 1.8772 -1.1924 -0.6012 N.am 1 UNL111111111 -0.5903 31 C 4.6016 0.1610 -1.0553 C.3 1 UNL111111111 -0.2977 32 C 4.8912 1.4496 -0.3495 C.ar 1 UNL111111111 0.0223 33 C 6.2062 1.8224 -0.0664 C.ar 1 UNL111111111 -0.1815 34 C 6.4624 3.0170 0.6038 C.ar 1 UNL111111111 -0.1380 35 C 5.4089 3.8415 0.9935 C.ar 1 UNL111111111 -0.1696 36 C 4.0948 3.4705 0.7103 C.ar 1 UNL111111111 -0.1314 37 C 3.8360 2.2787 0.0397 C.ar 1 UNL111111111 -0.1769 38 C -1.6596 -2.5416 0.4294 C.ar 1 UNL111111111 0.2907 39 C -1.6651 -1.5371 1.3982 C.ar 1 UNL111111111 -0.2235 40 C -2.8837 -0.9516 1.7258 C.ar 1 UNL111111111 -0.1040 41 C -4.0616 -1.3697 1.1051 C.ar 1 UNL111111111 -0.1933 42 C -4.0308 -2.3844 0.1491 C.ar 1 UNL111111111 -0.1230 43 C -2.8235 -2.9839 -0.2023 C.ar 1 UNL111111111 -0.2253 44 H 0.3048 2.5372 2.5821 H 1 UNL111111111 0.1616 45 H -0.0213 4.2025 1.9383 H 1 UNL111111111 0.1551 46 H -2.1241 3.4641 -0.1028 H 1 UNL111111111 0.1613 47 H -4.5594 3.0265 0.0236 H 1 UNL111111111 0.1532 48 H -5.5724 2.2359 2.1498 H 1 UNL111111111 0.1487 49 H -4.1393 1.8628 4.1430 H 1 UNL111111111 0.1503 50 H -1.6956 2.2543 4.0085 H 1 UNL111111111 0.1555 51 H 0.0854 2.0772 -1.7479 H 1 UNL111111111 0.3338 52 H -0.6840 -0.6200 -0.8896 H 1 UNL111111111 0.1908 53 H -0.1154 0.5533 -3.7271 H 1 UNL111111111 0.1771 54 H -0.8455 -1.0019 -3.4028 H 1 UNL111111111 0.1831 55 H -1.4959 2.5558 -3.6781 H 1 UNL111111111 0.1500 56 H -2.9775 -1.0884 -1.9251 H 1 UNL111111111 0.1646 57 H -3.6977 3.6240 -3.3085 H 1 UNL111111111 0.1475 58 H -5.1767 -0.0140 -1.5586 H 1 UNL111111111 0.1493 59 H -5.5432 2.3439 -2.2532 H 1 UNL111111111 0.1477 60 H 3.9138 -0.4792 0.9167 H 1 UNL111111111 0.1614 61 H 5.1679 -1.5044 0.2266 H 1 UNL111111111 0.1422 62 H 3.4334 -2.2008 -1.6266 H 1 UNL111111111 0.1636 63 H 4.0242 -3.6811 0.2856 H 1 UNL111111111 0.1456 64 H 2.9639 -2.8150 1.3891 H 1 UNL111111111 0.1777 65 H 1.6160 -3.8287 -1.1501 H 1 UNL111111111 0.2050 66 H 2.2828 -5.1125 -0.1587 H 1 UNL111111111 0.1811 67 H 1.5001 -0.8748 0.2923 H 1 UNL111111111 0.3487 68 H 5.4548 -0.1559 -1.6857 H 1 UNL111111111 0.1487 69 H 3.7640 0.3011 -1.7754 H 1 UNL111111111 0.1725 70 H 7.0313 1.1821 -0.3681 H 1 UNL111111111 0.1494 71 H 7.4882 3.3063 0.8224 H 1 UNL111111111 0.1455 72 H 5.6114 4.7731 1.5157 H 1 UNL111111111 0.1464 73 H 3.2695 4.1131 1.0113 H 1 UNL111111111 0.1492 74 H 2.8092 1.9903 -0.1816 H 1 UNL111111111 0.1589 75 H -0.7402 -1.2198 1.8900 H 1 UNL111111111 0.2057 76 H -2.9142 -0.1540 2.4693 H 1 UNL111111111 0.1569 77 H -5.0056 -0.9013 1.3705 H 1 UNL111111111 0.1486 78 H -4.9541 -2.7125 -0.3245 H 1 UNL111111111 0.1454 79 H -2.7764 -3.7784 -0.9417 H 1 UNL111111111 0.1711 @BOND 1 1 3 1 2 1 2 2 3 3 4 1 4 4 5 1 5 4 44 1 6 4 45 1 7 5 10 ar 8 5 6 ar 9 6 46 1 10 7 6 ar 11 7 47 1 12 8 7 ar 13 8 48 1 14 9 8 ar 15 9 49 1 16 10 9 ar 17 10 50 1 18 11 1 am 19 11 51 1 20 12 11 1 21 12 15 1 22 12 52 1 23 13 14 2 24 13 12 1 25 15 16 1 26 15 53 1 27 15 54 1 28 16 17 ar 29 16 18 ar 30 17 19 ar 31 17 55 1 32 18 56 1 33 19 21 ar 34 19 57 1 35 20 18 ar 36 20 58 1 37 21 20 ar 38 21 59 1 39 22 23 1 40 22 31 1 41 22 60 1 42 22 61 1 43 23 24 1 44 23 30 1 45 23 62 1 46 24 25 1 47 24 63 1 48 24 64 1 49 25 26 1 50 25 65 1 51 25 66 1 52 26 27 2 53 26 28 2 54 26 29 1 55 29 38 1 56 30 13 am 57 30 67 1 58 31 32 1 59 31 68 1 60 31 69 1 61 32 33 ar 62 32 37 ar 63 33 34 ar 64 33 70 1 65 34 35 ar 66 34 71 1 67 35 36 ar 68 35 72 1 69 36 37 ar 70 36 73 1 71 37 74 1 72 38 39 ar 73 38 43 ar 74 39 40 ar 75 39 75 1 76 40 41 ar 77 40 76 1 78 41 42 ar 79 41 77 1 80 42 43 ar 81 42 78 1 82 43 79 1