@MOLECULE methyl n-{4-[(diaminomethylene)amino]butanoyl}-l-phenylalanyl-l-allothreonyl-l-phenylalaninate 78 79 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5223 -1.2733 0.4279 C.2 1 UNL1111111111 0.5986 2 O 3.3434 -1.3936 1.6218 O.2 1 UNL1111111111 -0.5358 3 C 4.7522 -1.7800 -0.2896 C.3 1 UNL1111111111 -0.3475 4 C 5.9369 -0.9097 0.1400 C.3 1 UNL1111111111 -0.2816 5 C 7.2006 -1.3492 -0.6126 C.3 1 UNL1111111111 -0.0692 6 N 8.3278 -0.4944 -0.1715 N.pl3 1 UNL1111111111 -0.5418 7 C 9.5350 -0.6726 -0.8864 C.cat 1 UNL1111111111 0.5424 8 N 9.5926 -1.4394 -1.9261 N.pl3 1 UNL1111111111 -0.6936 9 N 10.6170 0.0645 -0.3361 N.pl3 1 UNL1111111111 -0.7007 10 N 2.5956 -0.6162 -0.3628 N.am 1 UNL1111111111 -0.6035 11 C 1.4206 -0.0013 0.2373 C.3 1 UNL1111111111 0.0234 12 C 0.1895 -0.5506 -0.5037 C.2 1 UNL1111111111 0.5583 13 O 0.2750 -1.0049 -1.6337 O.2 1 UNL1111111111 -0.5771 14 C 1.4517 1.5379 0.0811 C.3 1 UNL1111111111 -0.3159 15 C 2.5856 2.0928 0.8884 C.ar 1 UNL1111111111 0.0188 16 C 3.8079 2.3790 0.2775 C.ar 1 UNL1111111111 -0.1710 17 C 2.4325 2.2870 2.2631 C.ar 1 UNL1111111111 -0.1637 18 C 4.8761 2.8449 1.0409 C.ar 1 UNL1111111111 -0.1422 19 C 3.5019 2.7550 3.0223 C.ar 1 UNL1111111111 -0.1324 20 C 4.7253 3.0322 2.4133 C.ar 1 UNL1111111111 -0.1610 21 N -1.0012 -0.4910 0.1668 N.am 1 UNL1111111111 -0.5685 22 C -2.2262 -0.9958 -0.4560 C.3 1 UNL1111111111 -0.0753 23 C -2.2328 -2.5553 -0.6249 C.3 1 UNL1111111111 0.1777 24 C -1.4887 -3.2864 0.4842 C.3 1 UNL1111111111 -0.4915 25 O -1.6767 -2.8449 -1.8777 O.3 1 UNL1111111111 -0.5791 26 C -3.4070 -0.5082 0.3867 C.2 1 UNL1111111111 0.5644 27 O -3.2619 0.0941 1.4316 O.2 1 UNL1111111111 -0.5315 28 N -4.6547 -0.7564 -0.1391 N.am 1 UNL1111111111 -0.5851 29 C -5.8383 -0.1569 0.4631 C.3 1 UNL1111111111 0.0328 30 C -6.7192 -1.2785 1.0138 C.2 1 UNL1111111111 0.5577 31 C -6.6585 0.6218 -0.5924 C.3 1 UNL1111111111 -0.3184 32 C -5.7732 1.6081 -1.2916 C.ar 1 UNL1111111111 0.0156 33 C -5.1992 1.2798 -2.5220 C.ar 1 UNL1111111111 -0.1730 34 C -5.4885 2.8384 -0.6967 C.ar 1 UNL1111111111 -0.1653 35 C -4.3265 2.1708 -3.1425 C.ar 1 UNL1111111111 -0.1372 36 C -4.6208 3.7295 -1.3241 C.ar 1 UNL1111111111 -0.1351 37 C -4.0344 3.3946 -2.5437 C.ar 1 UNL1111111111 -0.1581 38 O -6.7702 -2.4184 0.6408 O.2 1 UNL1111111111 -0.4819 39 C -8.3709 -1.6952 2.6464 C.3 1 UNL1111111111 -0.1682 40 O -7.4876 -0.7766 2.0086 O.3 1 UNL1111111111 -0.4076 41 H 4.9224 -2.8405 -0.0034 H 1 UNL1111111111 0.1790 42 H 4.6383 -1.7778 -1.3902 H 1 UNL1111111111 0.1629 43 H 5.7293 0.1623 -0.0582 H 1 UNL1111111111 0.1596 44 H 6.0791 -0.9822 1.2373 H 1 UNL1111111111 0.1580 45 H 7.4145 -2.4285 -0.4501 H 1 UNL1111111111 0.1378 46 H 7.0738 -1.2197 -1.7142 H 1 UNL1111111111 0.1685 47 H 8.4330 -0.4627 0.8410 H 1 UNL1111111111 0.2916 48 H 10.4127 -1.4876 -2.4975 H 1 UNL1111111111 0.2831 49 H 10.4059 0.8488 0.2533 H 1 UNL1111111111 0.2924 50 H 11.4022 0.2310 -0.9370 H 1 UNL1111111111 0.2906 51 H 2.6723 -0.5596 -1.3678 H 1 UNL1111111111 0.3294 52 H 1.3790 -0.2684 1.3345 H 1 UNL1111111111 0.1966 53 H 1.5468 1.8133 -0.9894 H 1 UNL1111111111 0.1649 54 H 0.4846 1.9734 0.4077 H 1 UNL1111111111 0.1655 55 H 3.9319 2.2300 -0.7927 H 1 UNL1111111111 0.1515 56 H 1.4835 2.0622 2.7451 H 1 UNL1111111111 0.1535 57 H 5.8306 3.0599 0.5641 H 1 UNL1111111111 0.1499 58 H 3.3842 2.8980 4.0949 H 1 UNL1111111111 0.1486 59 H 5.5607 3.3917 3.0096 H 1 UNL1111111111 0.1496 60 H -1.0917 -0.1500 1.1206 H 1 UNL1111111111 0.3440 61 H -2.3100 -0.5506 -1.4939 H 1 UNL1111111111 0.1906 62 H -3.2767 -2.9359 -0.7242 H 1 UNL1111111111 0.1414 63 H -1.8633 -3.0170 1.4773 H 1 UNL1111111111 0.1584 64 H -1.6001 -4.3730 0.3637 H 1 UNL1111111111 0.1651 65 H -0.4112 -3.0822 0.4601 H 1 UNL1111111111 0.1623 66 H -0.8170 -2.3643 -1.9887 H 1 UNL1111111111 0.3606 67 H -4.7921 -1.2831 -0.9912 H 1 UNL1111111111 0.3307 68 H -5.5320 0.5365 1.3030 H 1 UNL1111111111 0.2069 69 H -7.1274 -0.0768 -1.3162 H 1 UNL1111111111 0.1649 70 H -7.5086 1.1331 -0.0923 H 1 UNL1111111111 0.1707 71 H -5.4297 0.3298 -2.9993 H 1 UNL1111111111 0.1530 72 H -5.9347 3.0995 0.2608 H 1 UNL1111111111 0.1544 73 H -3.8711 1.9097 -4.0966 H 1 UNL1111111111 0.1529 74 H -4.3972 4.6875 -0.8584 H 1 UNL1111111111 0.1498 75 H -3.3504 4.0887 -3.0277 H 1 UNL1111111111 0.1518 76 H -9.1063 -2.0715 1.9280 H 1 UNL1111111111 0.1396 77 H -7.8036 -2.5239 3.0843 H 1 UNL1111111111 0.1436 78 H -8.8441 -1.0815 3.4220 H 1 UNL1111111111 0.1496 @BOND 1 1 2 2 2 1 3 1 3 1 10 am 4 3 4 1 5 3 41 1 6 3 42 1 7 4 5 1 8 4 43 1 9 4 44 1 10 5 6 1 11 5 45 1 12 5 46 1 13 6 7 1 14 6 47 1 15 7 8 2 16 7 9 1 17 8 48 1 18 9 49 1 19 9 50 1 20 10 11 1 21 10 51 1 22 11 12 1 23 11 14 1 24 11 52 1 25 12 13 2 26 12 21 am 27 14 15 1 28 14 53 1 29 14 54 1 30 15 16 ar 31 15 17 ar 32 16 18 ar 33 16 55 1 34 17 19 ar 35 17 56 1 36 18 20 ar 37 18 57 1 38 19 20 ar 39 19 58 1 40 20 59 1 41 21 22 1 42 21 60 1 43 22 23 1 44 22 26 1 45 22 61 1 46 23 24 1 47 23 25 1 48 23 62 1 49 24 63 1 50 24 64 1 51 24 65 1 52 25 66 1 53 26 27 2 54 26 28 am 55 28 29 1 56 28 67 1 57 29 30 1 58 29 31 1 59 29 68 1 60 30 38 2 61 30 40 1 62 31 32 1 63 31 69 1 64 31 70 1 65 32 33 ar 66 32 34 ar 67 33 35 ar 68 33 71 1 69 34 36 ar 70 34 72 1 71 35 37 ar 72 35 73 1 73 36 37 ar 74 36 74 1 75 37 75 1 76 39 76 1 77 39 77 1 78 39 78 1 79 40 39 1