@MOLECULE (2s)-2-({(2s)-3-[(r)-[(1r)-1-{[(4s)-4-amino-5-(2-cyano-1-pyrrolidinyl)-5-oxopentanoyl]amino}ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid 74 75 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0333 3.7773 -0.5393 C.3 0 UNK0 -0.4410 2 C -0.4201 2.3057 -0.2642 C.3 0 UNK0 0.0914 3 O 0.2938 0.2914 1.6417 O.2 0 UNK0 -0.2967 4 C 1.9919 0.5905 -0.6365 C.3 0 UNK0 -0.2710 5 C 3.3160 -0.0407 -0.1281 C.3 0 UNK0 -0.1255 6 C 3.3451 -1.5491 -0.4505 C.3 0 UNK0 -0.2908 7 C 4.4789 0.6369 -0.8552 C.2 0 UNK0 0.5769 8 C 4.6054 -2.1951 0.0393 C.ar 0 UNK0 -0.0085 9 C 4.8755 -2.2617 1.4085 C.ar 0 UNK0 -0.1896 10 C 6.0536 -2.8520 1.8588 C.ar 0 UNK0 -0.1308 11 C 6.9596 -3.3886 0.9451 C.ar 0 UNK0 -0.1429 12 C 6.6857 -3.3333 -0.4202 C.ar 0 UNK0 -0.1369 13 C 5.5129 -2.7335 -0.8742 C.ar 0 UNK0 -0.1765 14 C -4.8016 0.1919 0.6243 C.3 0 UNK0 -0.2553 15 N -5.6500 -0.2123 2.9045 N.3 0 UNK0 -0.6138 16 C -2.6703 1.3792 0.1252 C.2 0 UNK0 0.5916 17 C -3.8427 1.2967 1.0726 C.3 0 UNK0 -0.3469 18 CA 6.8653 1.2538 -0.7851 C.3 1 ALA1 0.0484 19 N -7.9931 -2.8813 -2.6692 N.1 0 UNK0 -0.2324 20 C -8.3494 -2.2280 -1.7853 C.1 0 UNK0 0.0846 21 C -8.8165 -1.4036 -0.6711 C.3 0 UNK0 0.1095 22 C -9.9336 -0.4436 -1.1507 C.3 0 UNK0 -0.2879 23 C -9.2269 0.8865 -1.4649 C.3 0 UNK0 -0.2853 24 C -7.8218 0.8022 -0.8248 C.3 0 UNK0 -0.0610 25 N -7.7215 -0.5312 -0.2100 N.am 0 UNK0 -0.5089 26 C -7.0779 -0.8158 0.9798 C.2 0 UNK0 0.5148 27 O -7.3188 -1.8605 1.5526 O.2 0 UNK0 -0.5370 28 C -6.0400 0.1716 1.5383 C.3 0 UNK0 -0.0169 29 O -2.5937 0.7732 -0.9243 O.2 0 UNK0 -0.5450 30 N -1.6790 2.2816 0.4923 N.am 0 UNK0 -0.5792 31 P 0.8703 1.2463 0.6800 P.3 0 UNK0 0.1266 32 O 1.7328 2.2883 1.5770 O.3 0 UNK0 -0.4048 33 N 5.6746 0.6783 -0.1642 N.am 1 ALA1 -0.6074 34 C 8.0103 0.2623 -0.6017 C.2 1 ALA1 0.5968 35 O 8.7369 0.1693 -1.7387 O.3 1 ALA1 -0.5486 36 OXT 8.2932 -0.3611 0.3853 O.2 1 ALA1 -0.4961 37 CB 7.2730 2.5573 -0.0901 C.3 1 ALA1 -0.4633 38 O 4.3811 1.1495 -1.9521 O.2 0 UNK0 -0.5520 39 H 0.0968 4.3727 0.3750 H 0 UNK0 0.1562 40 H 0.8791 3.8783 -1.1408 H 0 UNK0 0.1518 41 H -0.8425 4.2592 -1.1103 H 0 UNK0 0.1571 42 H -0.6021 1.7932 -1.2746 H 0 UNK0 0.1952 43 H 2.2192 1.4011 -1.3928 H 0 UNK0 0.2009 44 H 1.4120 -0.1786 -1.2322 H 0 UNK0 0.2002 45 H 3.4633 0.0780 0.9803 H 0 UNK0 0.1798 46 H 2.4665 -2.0449 0.0242 H 0 UNK0 0.1796 47 H 3.2138 -1.7041 -1.5418 H 0 UNK0 0.1608 48 H 4.1583 -1.8650 2.1262 H 0 UNK0 0.1615 49 H 6.2676 -2.8966 2.9256 H 0 UNK0 0.1517 50 H 7.8824 -3.8451 1.2977 H 0 UNK0 0.1515 51 H 7.3887 -3.7586 -1.1334 H 0 UNK0 0.1482 52 H 5.3089 -2.6865 -1.9422 H 0 UNK0 0.1541 53 H -5.0893 0.3342 -0.4368 H 0 UNK0 0.1623 54 H -4.2814 -0.7902 0.6443 H 0 UNK0 0.1739 55 H -6.4522 -0.2958 3.5130 H 0 UNK0 0.2567 56 H -5.1607 -1.0993 2.9156 H 0 UNK0 0.2669 57 H -4.3606 2.2743 1.1222 H 0 UNK0 0.1597 58 H -3.4966 1.0836 2.1114 H 0 UNK0 0.1935 59 HA 6.6747 1.4394 -1.8847 H 1 ALA1 0.2055 60 H -9.1676 -2.0711 0.1730 H 0 UNK0 0.1960 61 H -10.4696 -0.8405 -2.0295 H 0 UNK0 0.1605 62 H -10.6942 -0.3139 -0.3604 H 0 UNK0 0.1553 63 H -9.1478 1.0433 -2.5554 H 0 UNK0 0.1536 64 H -9.7971 1.7433 -1.0700 H 0 UNK0 0.1477 65 H -7.0236 0.9043 -1.5962 H 0 UNK0 0.1548 66 H -7.6701 1.6047 -0.0754 H 0 UNK0 0.1344 67 H -6.4956 1.1958 1.5965 H 0 UNK0 0.1530 68 H -1.6867 2.7081 1.4106 H 0 UNK0 0.3128 69 H 2.3141 2.8893 1.0097 H 0 UNK0 0.2920 70 H 5.8090 0.1927 0.7164 H 1 ALA1 0.3337 71 H 9.5037 -0.4541 -1.6748 H 1 ALA1 0.3565 72 HB1 8.1589 3.0005 -0.5619 H 1 ALA1 0.1616 73 HB2 6.4629 3.2966 -0.1515 H 1 ALA1 0.1678 74 HB3 7.4955 2.4054 0.9745 H 1 ALA1 0.1649 @BOND 1 1 39 1 2 1 40 1 3 1 41 1 4 2 31 1 5 2 1 1 6 2 42 1 7 3 31 2 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 7 1 13 5 45 1 14 6 8 1 15 6 46 1 16 6 47 1 17 7 38 2 18 7 33 am 19 8 9 ar 20 9 10 ar 21 9 48 1 22 10 49 1 23 11 10 ar 24 11 50 1 25 12 11 ar 26 12 51 1 27 13 8 ar 28 13 12 ar 29 13 52 1 30 14 17 1 31 14 53 1 32 14 54 1 33 15 28 1 34 15 55 1 35 15 56 1 36 16 30 am 37 17 16 1 38 17 57 1 39 17 58 1 40 18 37 1 41 18 59 1 42 20 19 3 43 21 20 1 44 21 25 1 45 21 60 1 46 22 21 1 47 22 61 1 48 22 62 1 49 23 22 1 50 23 24 1 51 23 63 1 52 23 64 1 53 24 25 1 54 24 65 1 55 24 66 1 56 25 26 am 57 26 28 1 58 26 27 2 59 28 14 1 60 28 67 1 61 29 16 2 62 30 2 1 63 30 68 1 64 31 32 1 65 31 4 1 66 32 69 1 67 33 18 1 68 33 70 1 69 34 18 1 70 34 35 1 71 35 71 1 72 36 34 2 73 37 72 1 74 37 73 1 75 37 74 1