@MOLECULE (2e)-4-{[2-({n-[(adamantan-2-yloxy)carbonyl]-alpha-methyltryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butenoic acid 85 90 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7063 -1.1980 -0.5376 O.3 1 UNL1111111111 -0.4468 2 O -2.9121 -1.5444 1.5722 O.2 1 UNL1111111111 -0.5912 3 O 0.2832 0.9780 -1.1474 O.2 1 UNL1111111111 -0.5217 4 O 4.3838 -2.1422 -1.5024 O.2 1 UNL1111111111 -0.4790 5 O 6.2926 -6.0000 1.1455 O.3 1 UNL1111111111 -0.5368 6 O 6.0205 -4.4698 2.7465 O.2 1 UNL1111111111 -0.4970 7 N -1.6610 -0.4533 -0.0404 N.am 1 UNL1111111111 -0.5948 8 N 1.7661 0.7950 0.5532 N.am 1 UNL1111111111 -0.5819 9 N -3.0303 3.5249 1.3604 N.ar 1 UNL1111111111 -0.3750 10 N 4.2625 -0.4933 0.0575 N.am 1 UNL1111111111 -0.6094 11 C -5.4161 -2.5516 -1.4600 C.3 1 UNL1111111111 -0.1196 12 C -5.9284 -0.8124 0.3163 C.3 1 UNL1111111111 -0.1300 13 C -6.7219 -0.4832 -2.0457 C.3 1 UNL1111111111 -0.0826 14 C -7.7694 -2.2664 -0.6012 C.3 1 UNL1111111111 -0.0843 15 C -4.9221 -1.8712 -0.1680 C.3 1 UNL1111111111 0.1295 16 C -5.6764 -1.4965 -2.5469 C.3 1 UNL1111111111 -0.2802 17 C -6.7292 -3.2823 -1.1141 C.3 1 UNL1111111111 -0.2931 18 C -6.1692 0.2247 -0.7926 C.3 1 UNL1111111111 -0.2794 19 C -7.2369 -1.5508 0.6560 C.3 1 UNL1111111111 -0.2921 20 C -8.0313 -1.2139 -1.6952 C.3 1 UNL1111111111 -0.2953 21 C -2.7689 -1.0948 0.4523 C.2 1 UNL1111111111 0.7329 22 C -0.4934 -0.2164 0.8191 C.3 1 UNL1111111111 0.2247 23 C -0.8509 0.6229 2.0731 C.3 1 UNL1111111111 -0.2961 24 C 0.1084 -1.5652 1.2438 C.3 1 UNL1111111111 -0.4905 25 C 0.5414 0.5588 -0.0395 C.2 1 UNL1111111111 0.5541 26 C -1.4591 1.9294 1.7632 C.ar 1 UNL1111111111 -0.1154 27 C -0.7814 3.1910 1.6172 C.ar 1 UNL1111111111 -0.0717 28 C -2.8168 2.1667 1.6032 C.ar 1 UNL1111111111 -0.0224 29 C 2.8169 1.4941 -0.1822 C.3 1 UNL1111111111 -0.0864 30 C -1.7931 4.1700 1.3485 C.ar 1 UNL1111111111 0.1044 31 C 3.7777 0.5024 -0.9062 C.3 1 UNL1111111111 0.0455 32 C 0.5555 3.5990 1.6791 C.ar 1 UNL1111111111 -0.1067 33 C -1.4805 5.5180 1.1222 C.ar 1 UNL1111111111 -0.2165 34 C 0.8595 4.9289 1.4514 C.ar 1 UNL1111111111 -0.1986 35 C 4.9096 1.2869 -1.5315 C.ar 1 UNL1111111111 -0.0529 36 C -0.1466 5.8769 1.1689 C.ar 1 UNL1111111111 -0.1155 37 C 4.7692 1.7455 -2.8423 C.ar 1 UNL1111111111 -0.1500 38 C 6.0895 1.5408 -0.8313 C.ar 1 UNL1111111111 -0.1650 39 C 4.5869 -1.7743 -0.3660 C.2 1 UNL1111111111 0.5692 40 C 5.8149 2.4301 -3.4580 C.ar 1 UNL1111111111 -0.1305 41 C 7.1384 2.2162 -1.4516 C.ar 1 UNL1111111111 -0.1396 42 C 7.0038 2.6567 -2.7667 C.ar 1 UNL1111111111 -0.1492 43 C 5.1179 -2.6557 0.7133 C.2 1 UNL1111111111 -0.1933 44 C 5.4697 -3.9199 0.4657 C.2 1 UNL1111111111 -0.1616 45 C 5.9417 -4.7653 1.5810 C.2 1 UNL1111111111 0.6227 46 H -4.6524 -3.2773 -1.8162 H 1 UNL1111111111 0.1390 47 H -5.5281 -0.3107 1.2252 H 1 UNL1111111111 0.1384 48 H -6.9215 0.2687 -2.8405 H 1 UNL1111111111 0.1214 49 H -8.7161 -2.7975 -0.3549 H 1 UNL1111111111 0.1225 50 H -4.7063 -2.6201 0.6249 H 1 UNL1111111111 0.1436 51 H -6.0247 -1.9780 -3.4760 H 1 UNL1111111111 0.1317 52 H -4.7323 -0.9755 -2.7983 H 1 UNL1111111111 0.1512 53 H -6.5538 -4.0677 -0.3591 H 1 UNL1111111111 0.1359 54 H -7.1178 -3.8032 -2.0069 H 1 UNL1111111111 0.1398 55 H -5.2207 0.7408 -1.0399 H 1 UNL1111111111 0.1478 56 H -6.8719 1.0005 -0.4476 H 1 UNL1111111111 0.1292 57 H -7.9888 -0.8332 1.0271 H 1 UNL1111111111 0.1378 58 H -7.0711 -2.2732 1.4727 H 1 UNL1111111111 0.1375 59 H -8.7914 -0.4903 -1.3521 H 1 UNL1111111111 0.1320 60 H -8.4512 -1.6975 -2.5941 H 1 UNL1111111111 0.1328 61 H -1.6583 -0.0241 -0.9626 H 1 UNL1111111111 0.3542 62 H -1.5520 0.0200 2.7047 H 1 UNL1111111111 0.1935 63 H 0.0585 0.7626 2.6918 H 1 UNL1111111111 0.1523 64 H 0.4139 -2.1584 0.3724 H 1 UNL1111111111 0.1674 65 H 0.9697 -1.4584 1.9059 H 1 UNL1111111111 0.1435 66 H -0.6395 -2.1663 1.7902 H 1 UNL1111111111 0.1922 67 H 2.0489 0.3021 1.3832 H 1 UNL1111111111 0.3083 68 H -3.6355 1.4710 1.6463 H 1 UNL1111111111 0.1745 69 H 2.3548 2.1745 -0.9412 H 1 UNL1111111111 0.1878 70 H 3.3864 2.1382 0.5239 H 1 UNL1111111111 0.1431 71 H -3.9088 3.9551 1.1957 H 1 UNL1111111111 0.3133 72 H 3.1985 -0.0392 -1.7108 H 1 UNL1111111111 0.1935 73 H 1.3360 2.8790 1.9064 H 1 UNL1111111111 0.1514 74 H -2.2553 6.2477 0.9161 H 1 UNL1111111111 0.1553 75 H 1.8933 5.2648 1.4874 H 1 UNL1111111111 0.1481 76 H 4.5825 -0.1454 0.9464 H 1 UNL1111111111 0.3033 77 H 0.1467 6.9112 0.9923 H 1 UNL1111111111 0.1476 78 H 3.8462 1.5594 -3.3928 H 1 UNL1111111111 0.1633 79 H 6.2119 1.2063 0.1937 H 1 UNL1111111111 0.1412 80 H 5.7060 2.7828 -4.4833 H 1 UNL1111111111 0.1536 81 H 8.0639 2.3979 -0.9081 H 1 UNL1111111111 0.1489 82 H 7.8299 3.1692 -3.2557 H 1 UNL1111111111 0.1499 83 H 5.1863 -2.2285 1.7183 H 1 UNL1111111111 0.1767 84 H 5.4213 -4.3845 -0.5266 H 1 UNL1111111111 0.2085 85 H 6.5925 -6.5994 1.8730 H 1 UNL1111111111 0.3567 @BOND 1 1 15 1 2 1 21 1 3 2 21 2 4 3 25 2 5 4 39 2 6 5 45 1 7 5 85 1 8 6 45 2 9 7 21 am 10 7 22 1 11 7 61 1 12 8 25 am 13 8 29 1 14 8 67 1 15 9 28 ar 16 9 30 ar 17 9 71 1 18 10 31 1 19 10 39 am 20 10 76 1 21 11 15 1 22 11 16 1 23 11 17 1 24 11 46 1 25 12 15 1 26 12 18 1 27 12 19 1 28 12 47 1 29 13 16 1 30 13 18 1 31 13 20 1 32 13 48 1 33 14 17 1 34 14 19 1 35 14 20 1 36 14 49 1 37 15 50 1 38 16 51 1 39 16 52 1 40 17 53 1 41 17 54 1 42 18 55 1 43 18 56 1 44 19 57 1 45 19 58 1 46 20 59 1 47 20 60 1 48 22 23 1 49 22 24 1 50 22 25 1 51 23 26 1 52 23 62 1 53 23 63 1 54 24 64 1 55 24 65 1 56 24 66 1 57 26 27 ar 58 26 28 ar 59 27 30 ar 60 27 32 ar 61 28 68 1 62 29 31 1 63 29 69 1 64 29 70 1 65 30 33 ar 66 31 35 1 67 31 72 1 68 32 34 ar 69 32 73 1 70 33 36 ar 71 33 74 1 72 34 36 ar 73 34 75 1 74 35 37 ar 75 35 38 ar 76 36 77 1 77 37 40 ar 78 37 78 1 79 38 41 ar 80 38 79 1 81 39 43 1 82 40 42 ar 83 40 80 1 84 41 42 ar 85 41 81 1 86 42 82 1 87 43 44 2 88 43 83 1 89 44 45 1 90 44 84 1