@MOLECULE n-(4-acetylphenyl)-nalpha-{[4-(aminomethyl)cyclohexyl]carbonyl}-3-bromo-4-[(carboxyoxy)(phenyl)methyl]-l-phenylalaninamide 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 BR -1.7798 -2.7415 2.1439 Br 1 UNL1111 -0.0434 2 O 4.5346 -0.9940 1.1553 O.2 1 UNL1111 -0.5409 3 O 1.8969 2.3101 -1.0938 O.2 1 UNL1111 -0.5003 4 O -3.9918 -2.5331 -1.7792 O.3 1 UNL1111 -0.3723 5 O -5.4249 -3.4848 -3.1392 O.3 1 UNL1111 -0.4910 6 O -5.7058 -3.7917 -0.9086 O.2 1 UNL1111 -0.5339 7 O -3.5471 6.4399 -0.3217 O.2 1 UNL1111 -0.4633 8 N 3.8247 0.5973 -0.2665 N.am 1 UNL1111 -0.6170 9 N 11.1902 -0.8361 -1.2067 N.3 1 UNL1111 -0.6495 10 N 0.3615 1.4592 0.3830 N.am 1 UNL1111 -0.5613 11 C 9.1087 -0.2903 0.0130 C.3 1 UNL1111 -0.0998 12 C 6.2432 0.3844 0.1376 C.3 1 UNL1111 -0.1846 13 C 8.2799 -0.0712 -1.2630 C.3 1 UNL1111 -0.2682 14 C 8.5373 0.5539 1.1650 C.3 1 UNL1111 -0.2853 15 C 7.0727 0.1821 1.4152 C.3 1 UNL1111 -0.2601 16 C 6.8157 -0.4496 -1.0213 C.3 1 UNL1111 -0.2704 17 C 10.5841 0.0976 -0.2302 C.3 1 UNL1111 -0.1268 18 C 4.8258 -0.0832 0.4072 C.2 1 UNL1111 0.5785 19 C 2.4356 0.1999 -0.0659 C.3 1 UNL1111 0.0268 20 C 2.0344 -0.9186 -1.0583 C.3 1 UNL1111 -0.3238 21 C 1.5555 1.4398 -0.3277 C.2 1 UNL1111 0.5577 22 C 0.5932 -1.2768 -0.9037 C.ar 1 UNL1111 0.0219 23 C 0.1338 -1.8182 0.2996 C.ar 1 UNL1111 -0.2060 24 C -0.3075 -1.0397 -1.9440 C.ar 1 UNL1111 -0.1625 25 C -2.1348 -1.8487 -0.5713 C.ar 1 UNL1111 -0.0645 26 C -1.2217 -2.0798 0.4536 C.ar 1 UNL1111 -0.0145 27 C -1.6583 -1.3275 -1.7791 C.ar 1 UNL1111 -0.0919 28 C -0.6472 2.4389 0.2611 C.ar 1 UNL1111 0.2619 29 C -3.6050 -2.1371 -0.4372 C.3 1 UNL1111 0.1141 30 C -4.3836 -0.9035 -0.0745 C.ar 1 UNL1111 -0.0680 31 C -1.8756 2.1630 0.8951 C.ar 1 UNL1111 -0.2804 32 C -0.4659 3.6439 -0.4284 C.ar 1 UNL1111 -0.2475 33 C -2.9052 3.0899 0.8306 C.ar 1 UNL1111 -0.0474 34 C -1.5082 4.5620 -0.4777 C.ar 1 UNL1111 -0.0271 35 C -4.8467 -0.7368 1.2304 C.ar 1 UNL1111 -0.1336 36 C -4.6655 0.0560 -1.0476 C.ar 1 UNL1111 -0.1231 37 C -2.7316 4.2930 0.1431 C.ar 1 UNL1111 -0.2206 38 C -5.5976 0.3899 1.5588 C.ar 1 UNL1111 -0.1472 39 C -5.4273 1.1744 -0.7185 C.ar 1 UNL1111 -0.1471 40 C -5.8971 1.3395 0.5836 C.ar 1 UNL1111 -0.1476 41 C -5.1002 -3.3102 -1.8316 C.2 1 UNL1111 0.7464 42 C -3.7967 5.3160 0.0492 C.2 1 UNL1111 0.5020 43 C -5.2028 4.9271 0.4071 C.3 1 UNL1111 -0.5478 44 H 9.0570 -1.3693 0.2938 H 1 UNL1111 0.1382 45 H 6.2635 1.4656 -0.1397 H 1 UNL1111 0.1564 46 H 8.6229 1.6305 0.9283 H 1 UNL1111 0.1398 47 H 9.1254 0.3949 2.0875 H 1 UNL1111 0.1359 48 H 8.7067 -0.6759 -2.0885 H 1 UNL1111 0.1601 49 H 8.3586 0.9790 -1.5968 H 1 UNL1111 0.1385 50 H 6.9944 -0.8728 1.7513 H 1 UNL1111 0.1616 51 H 6.6556 0.7865 2.2422 H 1 UNL1111 0.1421 52 H 6.2245 -0.2931 -1.9417 H 1 UNL1111 0.1360 53 H 6.7377 -1.5295 -0.7853 H 1 UNL1111 0.1521 54 H 11.1324 0.1195 0.7358 H 1 UNL1111 0.1082 55 H 10.6429 1.1222 -0.6585 H 1 UNL1111 0.1420 56 H 3.9988 1.3406 -0.9292 H 1 UNL1111 0.3348 57 H 11.1469 -1.7901 -0.8894 H 1 UNL1111 0.2468 58 H 12.1486 -0.5999 -1.4019 H 1 UNL1111 0.2481 59 H 2.3136 -0.1731 0.9914 H 1 UNL1111 0.1834 60 H 2.6814 -1.8074 -0.8705 H 1 UNL1111 0.1875 61 H 2.2740 -0.6051 -2.0958 H 1 UNL1111 0.1709 62 H 0.1273 0.6510 0.9619 H 1 UNL1111 0.3216 63 H 0.8471 -2.0418 1.0964 H 1 UNL1111 0.1803 64 H 0.0429 -0.6201 -2.8876 H 1 UNL1111 0.1676 65 H -2.3528 -1.1423 -2.6039 H 1 UNL1111 0.1765 66 H -3.8205 -2.9921 0.2533 H 1 UNL1111 0.1791 67 H -2.0258 1.2274 1.4279 H 1 UNL1111 0.1636 68 H 0.4797 3.8745 -0.9231 H 1 UNL1111 0.1995 69 H -3.8532 2.8653 1.3234 H 1 UNL1111 0.1557 70 H -1.3732 5.5121 -1.0065 H 1 UNL1111 0.1740 71 H -4.6404 -1.4882 1.9913 H 1 UNL1111 0.1603 72 H -4.3005 -0.0747 -2.0670 H 1 UNL1111 0.1641 73 H -5.9608 0.5202 2.5763 H 1 UNL1111 0.1510 74 H -5.6574 1.9146 -1.4831 H 1 UNL1111 0.1535 75 H -6.5076 2.2035 0.8387 H 1 UNL1111 0.1475 76 H -5.9077 5.7361 0.1604 H 1 UNL1111 0.1803 77 H -5.5243 4.0312 -0.1387 H 1 UNL1111 0.1704 78 H -5.3005 4.7312 1.4825 H 1 UNL1111 0.1723 79 H -6.2225 -4.0812 -3.2191 H 1 UNL1111 0.3602 @BOND 1 1 26 1 2 2 18 2 3 3 21 2 4 4 29 1 5 4 41 1 6 5 41 1 7 5 79 1 8 6 41 2 9 7 42 2 10 8 18 am 11 8 19 1 12 8 56 1 13 9 17 1 14 9 57 1 15 9 58 1 16 10 21 am 17 10 28 1 18 10 62 1 19 11 13 1 20 11 14 1 21 11 17 1 22 11 44 1 23 12 15 1 24 12 16 1 25 12 18 1 26 12 45 1 27 13 16 1 28 13 48 1 29 13 49 1 30 14 15 1 31 14 46 1 32 14 47 1 33 15 50 1 34 15 51 1 35 16 52 1 36 16 53 1 37 17 54 1 38 17 55 1 39 19 20 1 40 19 21 1 41 19 59 1 42 20 22 1 43 20 60 1 44 20 61 1 45 22 23 ar 46 22 24 ar 47 23 26 ar 48 23 63 1 49 24 27 ar 50 24 64 1 51 25 26 ar 52 25 27 ar 53 25 29 1 54 27 65 1 55 28 31 ar 56 28 32 ar 57 29 30 1 58 29 66 1 59 30 35 ar 60 30 36 ar 61 31 33 ar 62 31 67 1 63 32 34 ar 64 32 68 1 65 33 37 ar 66 33 69 1 67 34 37 ar 68 34 70 1 69 35 38 ar 70 35 71 1 71 36 39 ar 72 36 72 1 73 37 42 1 74 38 40 ar 75 38 73 1 76 39 40 ar 77 39 74 1 78 40 75 1 79 42 43 1 80 43 76 1 81 43 77 1 82 43 78 1