@MOLECULE (2S)-2-amino-N-[(2S)-2-anilino-3-phenyl-propanoyl]-5-guanidino-pentanamide 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.0988 1.7770 2.2945 O.2 1 UNL11111111 -0.4329 2 O 1.4060 -0.2185 3.3046 O.2 1 UNL11111111 -0.4559 3 N -2.0325 2.0928 0.1798 N.pl3 1 UNL11111111 -0.5245 4 N 0.7179 -0.0363 1.1301 N.am 1 UNL11111111 -0.6560 5 N 2.7389 -2.5944 2.9308 N.3 1 UNL11111111 -0.6265 6 N -0.0356 -1.8928 -1.3772 N.pl3 1 UNL11111111 -0.6205 7 N -0.3794 -0.4076 -3.1533 N.pl3 1 UNL11111111 -0.6323 8 N -1.0350 -2.6553 -3.4597 N.pl3 1 UNL11111111 -0.6661 9 C -0.6611 1.6425 -0.0444 C.3 1 UNL11111111 -0.0093 10 C 2.4894 -1.7090 1.7823 C.3 1 UNL11111111 -0.0184 11 C 0.1834 2.8350 -0.5560 C.3 1 UNL11111111 -0.3024 12 C 2.1106 -2.5320 0.5441 C.3 1 UNL11111111 -0.2914 13 C 0.6969 -3.1227 0.5995 C.3 1 UNL11111111 -0.2660 14 C -0.0161 1.1490 1.2732 C.2 1 UNL11111111 0.5408 15 C 1.4788 -0.6022 2.1645 C.2 1 UNL11111111 0.5293 16 C 1.5648 2.3679 -0.8952 C.ar 1 UNL11111111 -0.0004 17 C 0.0821 -3.2325 -0.8111 C.3 1 UNL11111111 -0.0755 18 C -3.0514 1.1321 0.3400 C.ar 1 UNL11111111 0.2326 19 C 2.5360 2.2886 0.1064 C.ar 1 UNL11111111 -0.1587 20 C 1.8795 1.9770 -2.1970 C.ar 1 UNL11111111 -0.1836 21 C -4.3001 1.5919 0.8053 C.ar 1 UNL11111111 -0.2640 22 C -2.8989 -0.2137 -0.0238 C.ar 1 UNL11111111 -0.2846 23 C 3.7966 1.7739 -0.1825 C.ar 1 UNL11111111 -0.1356 24 C 3.1415 1.4598 -2.4832 C.ar 1 UNL11111111 -0.1325 25 C 4.0969 1.3467 -1.4752 C.ar 1 UNL11111111 -0.1563 26 C -5.3733 0.7150 0.8777 C.ar 1 UNL11111111 -0.0755 27 C -3.9888 -1.0756 0.0521 C.ar 1 UNL11111111 -0.0718 28 C -5.2264 -0.6199 0.4982 C.ar 1 UNL11111111 -0.2265 29 C -0.4606 -1.7040 -2.5917 C.cat 1 UNL11111111 0.5368 30 H -0.6655 0.8312 -0.8172 H 1 UNL11111111 0.1586 31 H 3.4599 -1.1705 1.5688 H 1 UNL11111111 0.1670 32 H -0.3219 3.2930 -1.4316 H 1 UNL11111111 0.1678 33 H 0.2129 3.6393 0.2105 H 1 UNL11111111 0.1727 34 H 2.8540 -3.3476 0.4219 H 1 UNL11111111 0.1604 35 H 2.2320 -1.9009 -0.3620 H 1 UNL11111111 0.1624 36 H 0.7200 -4.1265 1.0639 H 1 UNL11111111 0.1391 37 H 0.0259 -2.5174 1.2411 H 1 UNL11111111 0.1597 38 H -2.0924 2.8925 0.8114 H 1 UNL11111111 0.3046 39 H 0.6498 -0.5451 0.2333 H 1 UNL11111111 0.3599 40 H 0.7207 -3.8894 -1.4422 H 1 UNL11111111 0.1180 41 H -0.9177 -3.7200 -0.7343 H 1 UNL11111111 0.1327 42 H 1.9676 -3.2202 3.0992 H 1 UNL11111111 0.2509 43 H 2.9098 -2.0619 3.7761 H 1 UNL11111111 0.2697 44 H 2.3018 2.6154 1.1219 H 1 UNL11111111 0.1705 45 H 1.1479 2.0817 -2.9949 H 1 UNL11111111 0.1468 46 H -4.4227 2.6292 1.1025 H 1 UNL11111111 0.1572 47 H -1.9391 -0.6056 -0.3506 H 1 UNL11111111 0.1686 48 H 4.5468 1.7035 0.6035 H 1 UNL11111111 0.1519 49 H 3.3784 1.1407 -3.4958 H 1 UNL11111111 0.1448 50 H 5.0769 0.9320 -1.6979 H 1 UNL11111111 0.1460 51 H -6.3377 1.0711 1.2381 H 1 UNL11111111 0.1444 52 H -3.8656 -2.1189 -0.2360 H 1 UNL11111111 0.1428 53 H -6.0707 -1.2991 0.5578 H 1 UNL11111111 0.1489 54 H 0.0243 0.2903 -2.5369 H 1 UNL11111111 0.3010 55 H -1.2162 -0.0736 -3.6073 H 1 UNL11111111 0.2939 56 H -0.8625 -3.6216 -3.2557 H 1 UNL11111111 0.2910 57 H -1.0238 -2.4557 -4.4442 H 1 UNL11111111 0.2964 @BOND 1 57 8 1 2 55 7 1 3 49 24 1 4 8 56 1 5 8 29 1 6 7 29 1 7 7 54 1 8 45 20 1 9 29 6 2 10 24 20 ar 11 24 25 ar 12 20 16 ar 13 50 25 1 14 25 23 ar 15 40 17 1 16 32 11 1 17 6 17 1 18 16 11 1 19 16 19 ar 20 30 9 1 21 17 41 1 22 17 13 1 23 11 9 1 24 11 33 1 25 35 12 1 26 47 22 1 27 52 27 1 28 23 19 ar 29 23 48 1 30 9 3 1 31 9 14 1 32 22 27 ar 33 22 18 ar 34 27 28 ar 35 19 44 1 36 3 18 1 37 3 38 1 38 39 4 1 39 18 21 ar 40 34 12 1 41 28 53 1 42 28 26 ar 43 12 13 1 44 12 10 1 45 13 36 1 46 13 37 1 47 21 26 ar 48 21 46 1 49 26 51 1 50 4 14 am 51 4 15 am 52 14 1 2 53 31 10 1 54 10 15 1 55 10 5 1 56 15 2 2 57 5 42 1 58 5 43 1