@MOLECULE n-acetyl-l-tyrosyl-n-[(2s)-2,4-diamino-4-oxobutanoyl]-n-methyl-l-prolinamide 61 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1366 1.0328 -0.7123 O.2 1 UNL1111111111 -0.3754 2 O 1.3496 -2.1185 -0.9688 O.2 1 UNL1111111111 -0.2764 3 O 3.9850 0.2661 0.9303 O.2 1 UNL1111111111 -0.2857 4 O -3.3635 1.9655 2.1172 O.2 1 UNL1111111111 -0.3640 5 O -8.4585 -0.7097 -0.3958 O.3 1 UNL1111111111 -0.3324 6 O 7.0899 -0.7402 -0.4999 O.2 1 UNL1111111111 -0.4092 7 N -0.0382 -0.5447 0.8783 N.am 1 UNL1111111111 -0.1736 8 N 3.2289 -0.8807 -0.8719 N.am 1 UNL1111111111 -0.3116 9 N -2.6651 1.7377 -0.0217 N.am 1 UNL1111111111 -0.5222 10 N 4.1400 2.0470 -1.6479 N.3 1 UNL1111111111 -0.9985 11 N 7.8721 0.5812 1.1474 N.am 1 UNL1111111111 -0.9854 12 C 1.4277 -0.5658 0.8808 C.3 1 UNL1111111111 0.0479 13 C 1.8034 -1.4394 2.0981 C.3 1 UNL1111111111 -0.4398 14 C 0.6055 -2.3889 2.2753 C.3 1 UNL1111111111 -0.3371 15 C -0.6085 -1.6215 1.7071 C.3 1 UNL1111111111 -0.4099 16 C -0.7339 0.2997 0.0563 C.2 1 UNL1111111111 0.0219 17 C 1.9616 -1.2610 -0.3783 C.2 1 UNL1111111111 0.3823 18 C -2.2691 0.3486 0.1850 C.3 1 UNL1111111111 0.2327 19 C -2.8675 -0.5832 -0.8921 C.3 1 UNL1111111111 -0.8760 20 C 4.0621 0.0743 -0.2574 C.2 1 UNL1111111111 0.3540 21 C -4.3591 -0.6116 -0.7804 C.ar 1 UNL1111111111 0.2233 22 C 3.7367 -1.6125 -2.0429 C.3 1 UNL1111111111 -0.8226 23 C 4.9648 0.9093 -1.1825 C.3 1 UNL1111111111 0.1456 24 C -3.1577 2.4829 1.0383 C.2 1 UNL1111111111 0.4760 25 C 6.1507 1.4663 -0.3731 C.3 1 UNL1111111111 -0.6853 26 C -5.1233 0.3245 -1.4799 C.ar 1 UNL1111111111 -0.1481 27 C -4.9861 -1.5523 0.0450 C.ar 1 UNL1111111111 -0.2508 28 C -3.4268 3.9329 0.7498 C.3 1 UNL1111111111 -0.9115 29 C -6.5112 0.3306 -1.3700 C.ar 1 UNL1111111111 -0.4678 30 C -6.3690 -1.5701 0.1679 C.ar 1 UNL1111111111 -0.2202 31 C -7.1106 -0.6266 -0.5491 C.ar 1 UNL1111111111 0.1469 32 C 7.0488 0.3347 0.0674 C.2 1 UNL1111111111 0.5396 33 H 1.8028 0.4894 0.9629 H 1 UNL1111111111 0.1894 34 H 2.7531 -1.9784 1.9475 H 1 UNL1111111111 0.2063 35 H 1.9567 -0.8071 2.9910 H 1 UNL1111111111 0.2300 36 H 0.4568 -2.6700 3.3284 H 1 UNL1111111111 0.2111 37 H 0.7681 -3.3261 1.7126 H 1 UNL1111111111 0.2011 38 H -1.2201 -1.1771 2.5220 H 1 UNL1111111111 0.2591 39 H -1.2580 -2.2841 1.0990 H 1 UNL1111111111 0.2407 40 H -2.6100 0.0176 1.2078 H 1 UNL1111111111 0.1990 41 H -2.4360 -1.6012 -0.7878 H 1 UNL1111111111 0.3308 42 H -2.5492 -0.2486 -1.9025 H 1 UNL1111111111 0.2987 43 H -2.3693 2.1628 -0.8884 H 1 UNL1111111111 0.3740 44 H 4.8209 -1.8118 -1.9430 H 1 UNL1111111111 0.3396 45 H 3.2373 -2.5988 -2.1276 H 1 UNL1111111111 0.2976 46 H 3.5316 -1.0588 -2.9737 H 1 UNL1111111111 0.2528 47 H 5.3654 0.2851 -2.0235 H 1 UNL1111111111 0.1567 48 H 5.7638 2.0614 0.4842 H 1 UNL1111111111 0.2918 49 H 6.7270 2.1833 -0.9948 H 1 UNL1111111111 0.2783 50 H -4.6313 1.0616 -2.1137 H 1 UNL1111111111 0.1719 51 H -4.3874 -2.2750 0.5984 H 1 UNL1111111111 0.2182 52 H 3.1566 1.8222 -1.6970 H 1 UNL1111111111 0.4207 53 H 4.4458 2.4002 -2.5343 H 1 UNL1111111111 0.3792 54 H -2.4894 4.5042 0.6853 H 1 UNL1111111111 0.2744 55 H -4.0195 4.3694 1.5715 H 1 UNL1111111111 0.2757 56 H -3.9897 4.0868 -0.1783 H 1 UNL1111111111 0.2670 57 H -7.1055 1.0610 -1.9057 H 1 UNL1111111111 0.2255 58 H -6.8786 -2.2887 0.8046 H 1 UNL1111111111 0.2455 59 H 7.8216 1.4181 1.6826 H 1 UNL1111111111 0.4488 60 H 8.4681 -0.1420 1.4980 H 1 UNL1111111111 0.4392 61 H -8.9370 -0.0211 -0.9144 H 1 UNL1111111111 0.3100 @BOND 1 1 16 2 2 2 17 2 3 3 20 2 4 4 24 2 5 5 31 1 6 5 61 1 7 6 32 2 8 7 12 1 9 7 15 1 10 7 16 am 11 8 17 am 12 8 20 am 13 8 22 1 14 9 18 1 15 9 24 am 16 9 43 1 17 10 23 1 18 10 52 1 19 10 53 1 20 11 32 am 21 11 59 1 22 11 60 1 23 12 13 1 24 12 17 1 25 12 33 1 26 13 14 1 27 13 34 1 28 13 35 1 29 14 15 1 30 14 36 1 31 14 37 1 32 15 38 1 33 15 39 1 34 16 18 1 35 18 19 1 36 18 40 1 37 19 21 1 38 19 41 1 39 19 42 1 40 20 23 1 41 21 26 ar 42 21 27 ar 43 22 44 1 44 22 45 1 45 22 46 1 46 23 25 1 47 23 47 1 48 24 28 1 49 25 32 1 50 25 48 1 51 25 49 1 52 26 29 ar 53 26 50 1 54 27 30 ar 55 27 51 1 56 28 54 1 57 28 55 1 58 28 56 1 59 29 31 ar 60 29 57 1 61 30 31 ar 62 30 58 1