@MOLECULE 4-[[(1S)-2-[[(1S)-2-[(2S)-2-[[(1S,2S)-1-benzyl-3-chloro-2-hydroxy-propyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid 72 73 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2619 -0.5381 -0.2609 C.2 1 UNL111111111 0.5908 2 O -6.0857 -1.4764 0.4890 O.2 1 UNL111111111 -0.5406 3 C -7.5295 0.2849 -0.2837 C.3 1 UNL111111111 -0.3464 4 C -8.3955 -0.0858 0.9176 C.3 1 UNL111111111 -0.3265 5 C -9.6724 0.6857 0.8874 C.2 1 UNL111111111 0.6460 6 O -10.0614 1.4720 0.0648 O.2 1 UNL111111111 -0.5137 7 O -10.4267 0.3919 1.9790 O.3 1 UNL111111111 -0.5638 8 N -5.3051 -0.1898 -1.1998 N.am 1 UNL111111111 -0.5919 9 C -3.9808 -0.8066 -1.1361 C.3 1 UNL111111111 0.0287 10 C -3.0161 0.2373 -0.5408 C.2 1 UNL111111111 0.5441 11 O -3.1967 1.4307 -0.6829 O.2 1 UNL111111111 -0.5537 12 C -3.4798 -1.1683 -2.5353 C.3 1 UNL111111111 -0.4649 13 N -1.9629 -0.2531 0.1954 N.am 1 UNL111111111 -0.5728 14 C -0.9465 0.6716 0.6965 C.3 1 UNL111111111 0.0375 15 C 0.2919 0.5212 -0.2030 C.2 1 UNL111111111 0.5326 16 O 0.6424 -0.5686 -0.6187 O.2 1 UNL111111111 -0.5527 17 C -0.5321 0.2946 2.1205 C.3 1 UNL111111111 -0.4602 18 N 0.9962 1.6411 -0.5562 N.am 1 UNL111111111 -0.4925 19 C 2.3007 1.5196 -1.2136 C.3 1 UNL111111111 0.0235 20 C 3.3210 1.0243 -0.1691 C.2 1 UNL111111111 0.5475 21 O 3.5200 1.6054 0.8783 O.2 1 UNL111111111 -0.5418 22 C 2.6671 2.9513 -1.6492 C.3 1 UNL111111111 -0.2682 23 C 1.8877 3.8720 -0.6910 C.3 1 UNL111111111 -0.2713 24 C 0.7226 3.0249 -0.1323 C.3 1 UNL111111111 -0.0524 25 C 6.3668 -0.2098 0.3282 C.3 1 UNL111111111 0.1165 26 O 7.1343 -1.1196 1.0936 O.3 1 UNL111111111 -0.5647 27 C 4.9050 -0.7344 0.4973 C.3 1 UNL111111111 0.0791 28 N 4.0603 -0.0880 -0.5203 N.am 1 UNL111111111 -0.6049 29 C 4.8929 -2.2679 0.3189 C.3 1 UNL111111111 -0.3169 30 C 3.5027 -2.7851 0.1162 C.ar 1 UNL111111111 0.0095 31 C 3.1395 -3.3270 -1.1187 C.ar 1 UNL111111111 -0.1880 32 C 2.5600 -2.7067 1.1438 C.ar 1 UNL111111111 -0.1664 33 C 1.8369 -3.7738 -1.3286 C.ar 1 UNL111111111 -0.1279 34 C 1.2577 -3.1509 0.9290 C.ar 1 UNL111111111 -0.1228 35 C 0.8930 -3.6824 -0.3076 C.ar 1 UNL111111111 -0.1451 36 C 6.5083 1.1972 0.8897 C.3 1 UNL111111111 -0.2269 37 CL 8.0912 1.8514 0.3929 Cl 1 UNL111111111 -0.1885 38 H -7.3022 1.3730 -0.2761 H 1 UNL111111111 0.1811 39 H -8.0825 0.1109 -1.2335 H 1 UNL111111111 0.1858 40 H -8.6001 -1.1835 0.9373 H 1 UNL111111111 0.2030 41 H -7.8517 0.0922 1.8746 H 1 UNL111111111 0.1972 42 H -11.2859 0.8791 2.0109 H 1 UNL111111111 0.3562 43 H -5.3632 0.6734 -1.7253 H 1 UNL111111111 0.3249 44 H -4.0303 -1.7275 -0.4879 H 1 UNL111111111 0.1885 45 H -2.4845 -1.6304 -2.4982 H 1 UNL111111111 0.1649 46 H -4.1591 -1.8799 -3.0233 H 1 UNL111111111 0.1671 47 H -3.4069 -0.2873 -3.1868 H 1 UNL111111111 0.1633 48 H -1.7178 -1.2345 0.2071 H 1 UNL111111111 0.3282 49 H -1.3579 1.7187 0.6709 H 1 UNL111111111 0.1845 50 H 0.2434 0.9711 2.5024 H 1 UNL111111111 0.1626 51 H -1.3899 0.3451 2.8046 H 1 UNL111111111 0.1692 52 H -0.1249 -0.7251 2.1717 H 1 UNL111111111 0.1661 53 H 2.2215 0.8148 -2.0780 H 1 UNL111111111 0.1670 54 H 3.7528 3.1355 -1.5967 H 1 UNL111111111 0.1555 55 H 2.3662 3.1237 -2.6973 H 1 UNL111111111 0.1504 56 H 2.5440 4.2108 0.1326 H 1 UNL111111111 0.1595 57 H 1.5224 4.7744 -1.2036 H 1 UNL111111111 0.1444 58 H -0.2545 3.3490 -0.5512 H 1 UNL111111111 0.1465 59 H 0.6721 3.0965 0.9748 H 1 UNL111111111 0.1408 60 H 8.0684 -0.8316 1.1534 H 1 UNL111111111 0.3304 61 H 4.5337 -0.4720 1.5252 H 1 UNL111111111 0.1698 62 H 3.7613 -0.6759 -1.2915 H 1 UNL111111111 0.3248 63 H 5.5611 -2.5622 -0.5159 H 1 UNL111111111 0.1616 64 H 5.3603 -2.7345 1.2164 H 1 UNL111111111 0.1845 65 H 3.8709 -3.4033 -1.9194 H 1 UNL111111111 0.1466 66 H 2.8399 -2.2875 2.1077 H 1 UNL111111111 0.1523 67 H 1.5549 -4.1878 -2.2941 H 1 UNL111111111 0.1441 68 H 0.5214 -3.0790 1.7263 H 1 UNL111111111 0.1424 69 H -0.1263 -4.0190 -0.4775 H 1 UNL111111111 0.1447 70 H 6.6933 -0.2813 -0.7340 H 1 UNL111111111 0.1420 71 H 5.7445 1.8973 0.5072 H 1 UNL111111111 0.1861 72 H 6.4831 1.2173 1.9924 H 1 UNL111111111 0.1735 @BOND 1 1 3 1 2 1 2 2 3 3 4 1 4 3 38 1 5 3 39 1 6 4 5 1 7 4 40 1 8 4 41 1 9 5 7 1 10 5 6 2 11 7 42 1 12 8 9 1 13 8 43 1 14 8 1 am 15 9 10 1 16 9 12 1 17 9 44 1 18 10 11 2 19 10 13 am 20 12 45 1 21 12 46 1 22 12 47 1 23 13 14 1 24 13 48 1 25 14 15 1 26 14 17 1 27 14 49 1 28 15 16 2 29 15 18 am 30 17 50 1 31 17 51 1 32 17 52 1 33 18 19 1 34 18 24 1 35 19 20 1 36 19 22 1 37 19 53 1 38 20 21 2 39 20 28 am 40 22 23 1 41 22 54 1 42 22 55 1 43 23 24 1 44 23 56 1 45 23 57 1 46 24 58 1 47 24 59 1 48 25 26 1 49 25 70 1 50 26 60 1 51 27 29 1 52 27 25 1 53 27 61 1 54 28 27 1 55 28 62 1 56 29 30 1 57 29 63 1 58 29 64 1 59 30 31 ar 60 30 32 ar 61 31 33 ar 62 31 65 1 63 32 34 ar 64 32 66 1 65 33 35 ar 66 33 67 1 67 34 35 ar 68 34 68 1 69 35 69 1 70 36 25 1 71 36 71 1 72 36 37 1 73 36 72 1