@MOLECULE methyl n-{(4s,5s)-5-[(l-alanyl-l-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-l-valyl-l-valinate 88 88 0 0 0 SMALL GASTEIGER @ATOM 1 N 7.2209 4.9993 -0.7956 N.3 1 UNL1111111111 -0.6381 2 C 7.1456 3.5494 -1.0581 C.3 1 UNL1111111111 0.0021 3 C 8.4662 2.7961 -0.8579 C.3 1 UNL1111111111 -0.4919 4 C 6.1408 2.9734 -0.0483 C.2 1 UNL1111111111 0.5757 5 O 6.2919 3.0974 1.1510 O.2 1 UNL1111111111 -0.5519 6 N 5.0714 2.2831 -0.5681 N.am 1 UNL1111111111 -0.5901 7 C 4.0737 1.6975 0.3254 C.3 1 UNL1111111111 0.0335 8 C 2.7729 2.5065 0.3201 C.3 1 UNL1111111111 -0.4637 9 C 3.7551 0.2949 -0.2252 C.2 1 UNL1111111111 0.5496 10 O 3.6760 0.0739 -1.4150 O.2 1 UNL1111111111 -0.5279 11 N 3.4829 -0.6766 0.7182 N.am 1 UNL1111111111 -0.6045 12 C 3.2499 -2.0609 0.2911 C.3 1 UNL1111111111 0.0391 13 C 4.2775 -3.0064 0.9540 C.3 1 UNL1111111111 -0.3341 14 C 5.6677 -2.5504 0.6366 C.ar 1 UNL1111111111 0.0198 15 C 6.3913 -1.8055 1.5706 C.ar 1 UNL1111111111 -0.1855 16 C 6.2277 -2.8337 -0.6112 C.ar 1 UNL1111111111 -0.1727 17 C 7.6589 -1.3259 1.2487 C.ar 1 UNL1111111111 -0.1263 18 C 7.4980 -2.3581 -0.9269 C.ar 1 UNL1111111111 -0.1313 19 C 8.2125 -1.5994 -0.0007 C.ar 1 UNL1111111111 -0.1655 20 C 1.8059 -2.4825 0.6967 C.3 1 UNL1111111111 0.1301 21 O 1.6163 -2.2592 2.0754 O.3 1 UNL1111111111 -0.5564 22 C 0.7637 -1.7261 -0.1295 C.3 1 UNL1111111111 -0.3141 23 C -0.6528 -2.1257 0.2846 C.3 1 UNL1111111111 -0.3512 24 C -1.6493 -1.2286 -0.4114 C.2 1 UNL1111111111 0.5907 25 O -1.3424 -0.2504 -1.0627 O.2 1 UNL1111111111 -0.5409 26 N -2.9803 -1.5728 -0.2663 N.am 1 UNL1111111111 -0.6166 27 C -4.0044 -0.8016 -0.9726 C.3 1 UNL1111111111 -0.0023 28 C -4.3333 -1.4443 -2.3513 C.3 1 UNL1111111111 -0.0830 29 C -5.0299 -2.7964 -2.2054 C.3 1 UNL1111111111 -0.4538 30 C -5.1835 -0.4868 -3.1871 C.3 1 UNL1111111111 -0.4608 31 C -5.2449 -0.7838 -0.0688 C.2 1 UNL1111111111 0.5685 32 O -5.5644 -1.7258 0.6286 O.2 1 UNL1111111111 -0.5443 33 N -5.9874 0.3756 -0.0858 N.am 1 UNL1111111111 -0.6049 34 C -7.2092 0.4738 0.7142 C.3 1 UNL1111111111 0.0030 35 C -6.9375 1.1265 2.0992 C.3 1 UNL1111111111 -0.0756 36 C -6.5387 2.5959 1.9740 C.3 1 UNL1111111111 -0.4568 37 C -8.1694 0.9638 2.9904 C.3 1 UNL1111111111 -0.4631 38 C -8.1941 1.3043 -0.1013 C.2 1 UNL1111111111 0.5717 39 O -7.9225 2.1563 -0.9077 O.2 1 UNL1111111111 -0.5109 40 O -9.4625 0.9319 0.1827 O.3 1 UNL1111111111 -0.3977 41 C -10.4884 1.6159 -0.5337 C.3 1 UNL1111111111 -0.1724 42 H 8.0199 5.4185 -1.2429 H 1 UNL1111111111 0.2536 43 H 7.2585 5.1953 0.1968 H 1 UNL1111111111 0.2670 44 H 6.7909 3.4284 -2.1154 H 1 UNL1111111111 0.1562 45 H 9.2650 3.2106 -1.4811 H 1 UNL1111111111 0.1515 46 H 8.7985 2.8422 0.1887 H 1 UNL1111111111 0.1688 47 H 8.3638 1.7357 -1.1164 H 1 UNL1111111111 0.1624 48 H 4.9038 2.1759 -1.5595 H 1 UNL1111111111 0.3333 49 H 4.4949 1.6515 1.3683 H 1 UNL1111111111 0.1794 50 H 2.3150 2.5371 -0.6789 H 1 UNL1111111111 0.1694 51 H 2.0332 2.0852 1.0091 H 1 UNL1111111111 0.1534 52 H 2.9615 3.5457 0.6242 H 1 UNL1111111111 0.1710 53 H 3.7241 -0.5448 1.6885 H 1 UNL1111111111 0.3124 54 H 3.3514 -2.1270 -0.8285 H 1 UNL1111111111 0.1775 55 H 4.0998 -3.0489 2.0491 H 1 UNL1111111111 0.1695 56 H 4.1127 -4.0439 0.6008 H 1 UNL1111111111 0.1596 57 H 5.9670 -1.5953 2.5493 H 1 UNL1111111111 0.1492 58 H 5.6696 -3.4167 -1.3409 H 1 UNL1111111111 0.1520 59 H 8.2143 -0.7315 1.9731 H 1 UNL1111111111 0.1532 60 H 7.9305 -2.5759 -1.9015 H 1 UNL1111111111 0.1477 61 H 9.2005 -1.2238 -0.2529 H 1 UNL1111111111 0.1491 62 H 1.6839 -3.5859 0.6161 H 1 UNL1111111111 0.1419 63 H 1.5445 -1.3021 2.2669 H 1 UNL1111111111 0.3193 64 H 0.9183 -1.9038 -1.2127 H 1 UNL1111111111 0.1679 65 H 0.8980 -0.6274 -0.0205 H 1 UNL1111111111 0.1778 66 H -0.7671 -2.0414 1.3876 H 1 UNL1111111111 0.1810 67 H -0.8428 -3.1910 0.0460 H 1 UNL1111111111 0.1632 68 H -3.3014 -2.3807 0.2472 H 1 UNL1111111111 0.3310 69 H -3.6151 0.2425 -1.1484 H 1 UNL1111111111 0.1839 70 H -3.3524 -1.5994 -2.8728 H 1 UNL1111111111 0.1533 71 H -5.1745 -3.2748 -3.1804 H 1 UNL1111111111 0.1456 72 H -4.4494 -3.4879 -1.5848 H 1 UNL1111111111 0.1457 73 H -6.0179 -2.7010 -1.7362 H 1 UNL1111111111 0.1600 74 H -6.1569 -0.2872 -2.7249 H 1 UNL1111111111 0.1524 75 H -4.6775 0.4726 -3.3455 H 1 UNL1111111111 0.1505 76 H -5.3857 -0.9091 -4.1796 H 1 UNL1111111111 0.1539 77 H -5.7380 1.1859 -0.6391 H 1 UNL1111111111 0.3344 78 H -7.6280 -0.5634 0.8834 H 1 UNL1111111111 0.1981 79 H -6.0840 0.5625 2.5608 H 1 UNL1111111111 0.1599 80 H -6.3128 3.0266 2.9565 H 1 UNL1111111111 0.1502 81 H -5.6445 2.7201 1.3518 H 1 UNL1111111111 0.1525 82 H -7.3333 3.2064 1.5290 H 1 UNL1111111111 0.1518 83 H -9.0704 1.3874 2.5301 H 1 UNL1111111111 0.1561 84 H -8.3772 -0.0922 3.2033 H 1 UNL1111111111 0.1526 85 H -8.0302 1.4684 3.9543 H 1 UNL1111111111 0.1522 86 H -11.3989 1.0910 -0.2223 H 1 UNL1111111111 0.1495 87 H -10.5115 2.6698 -0.2385 H 1 UNL1111111111 0.1394 88 H -10.3255 1.5264 -1.6135 H 1 UNL1111111111 0.1449 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 2 3 1 5 2 4 1 6 2 44 1 7 3 45 1 8 3 46 1 9 3 47 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 48 1 14 7 8 1 15 7 9 1 16 7 49 1 17 8 50 1 18 8 51 1 19 8 52 1 20 9 10 2 21 9 11 am 22 11 12 1 23 11 53 1 24 12 13 1 25 12 20 1 26 12 54 1 27 13 14 1 28 13 55 1 29 13 56 1 30 14 15 ar 31 14 16 ar 32 15 17 ar 33 15 57 1 34 16 18 ar 35 16 58 1 36 17 19 ar 37 17 59 1 38 18 19 ar 39 18 60 1 40 19 61 1 41 20 21 1 42 20 22 1 43 20 62 1 44 21 63 1 45 22 23 1 46 22 64 1 47 22 65 1 48 23 24 1 49 23 66 1 50 23 67 1 51 24 25 2 52 24 26 am 53 26 27 1 54 26 68 1 55 27 28 1 56 27 31 1 57 27 69 1 58 28 29 1 59 28 30 1 60 28 70 1 61 29 71 1 62 29 72 1 63 29 73 1 64 30 74 1 65 30 75 1 66 30 76 1 67 31 32 2 68 31 33 am 69 33 34 1 70 33 77 1 71 34 35 1 72 34 38 1 73 34 78 1 74 35 36 1 75 35 37 1 76 35 79 1 77 36 80 1 78 36 81 1 79 36 82 1 80 37 83 1 81 37 84 1 82 37 85 1 83 38 39 2 84 38 40 1 85 40 41 1 86 41 86 1 87 41 87 1 88 41 88 1