@MOLECULE l-gamma-glutamyl-s-{[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl}-l-cysteinylglycine 54 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1225 -4.9481 0.5799 C.2 1 UNK1 0.6235 2 O 0.9884 -5.3848 -0.0720 O.3 1 UNK1 -0.5740 3 O -0.7064 -5.6568 1.3515 O.2 1 UNK1 -0.4838 4 N -1.8578 -3.3248 0.1755 N.3 1 UNK1 -0.6374 5 C -0.3954 -3.5053 0.1905 C.3 1 UNK1 -0.0077 6 C 0.3762 -2.6163 1.1929 C.3 1 UNK1 -0.3002 7 C -2.7332 2.7243 1.0372 C.3 1 UNK1 -0.3566 8 S -1.2591 3.4959 1.7957 S.3 1 UNK1 0.0017 9 C 0.2325 -1.1350 0.8498 C.3 1 UNK1 -0.3595 10 C -1.0669 -0.5870 1.3959 C.2 1 UNK1 0.5928 11 O -1.7112 -1.1037 2.2842 O.2 1 UNK1 -0.5261 12 N -1.5306 0.5530 0.7596 N.am 1 UNK1 -0.6396 13 C -2.7702 1.1976 1.1814 C.3 1 UNK1 0.0196 14 C -3.8882 0.6427 0.2623 C.2 1 UNK1 0.5293 15 O -4.8927 0.1347 0.6935 O.2 1 UNK1 -0.4664 16 N -3.6568 0.7601 -1.1105 N.am 2 GLY2 -0.5815 17 CA -4.3197 -0.1979 -1.9922 C.3 2 GLY2 -0.1373 18 C -3.3882 -1.3946 -2.1110 C.2 2 GLY2 0.6063 19 O -2.2010 -1.3416 -2.3095 O.2 2 GLY2 -0.5254 20 OXT -4.0384 -2.5481 -1.8886 O.3 2 GLY2 -0.5353 21 N 0.0236 2.7889 -0.4850 N.4 1 UNK1 -0.2984 22 O -0.3994 3.0046 -1.7985 O.3 1 UNK1 -0.2922 23 C -0.1811 3.9954 0.3580 C.3 1 UNK1 0.2139 24 O -0.7132 5.0277 -0.3930 O.3 1 UNK1 -0.5218 25 C 1.3170 2.1749 -0.4517 C.ar 1 UNK1 0.1132 26 C 1.8317 1.5853 -1.6158 C.ar 1 UNK1 -0.1842 27 C 1.9759 2.0137 0.7746 C.ar 1 UNK1 -0.2122 28 C 2.9957 0.8271 -1.5499 C.ar 1 UNK1 -0.1096 29 C 3.1438 1.2566 0.8359 C.ar 1 UNK1 -0.1153 30 C 3.6320 0.6681 -0.3233 C.ar 1 UNK1 -0.0539 31 BR 5.2009 -0.3898 -0.2345 Br 1 UNK1 -0.0411 32 H 1.2279 -6.3218 0.1279 H 1 UNK1 0.3548 33 H -2.2748 -3.5669 1.0711 H 1 UNK1 0.2777 34 H -2.0939 -2.3627 -0.0229 H 1 UNK1 0.2595 35 H -0.0204 -3.3158 -0.8558 H 1 UNK1 0.1843 36 H 0.0158 -2.8037 2.2292 H 1 UNK1 0.1821 37 H 1.4483 -2.9006 1.1874 H 1 UNK1 0.1603 38 H -2.8132 3.0258 -0.0246 H 1 UNK1 0.1685 39 H -3.6247 3.1593 1.5412 H 1 UNK1 0.1878 40 H 1.0761 -0.5556 1.2834 H 1 UNK1 0.1767 41 H 0.3072 -0.9816 -0.2490 H 1 UNK1 0.1776 42 H -0.9621 1.0720 0.1006 H 1 UNK1 0.3410 43 H -3.0195 0.8937 2.2426 H 1 UNK1 0.2082 44 H -2.7548 1.0986 -1.4303 H 2 GLY2 0.3171 45 HA1 -5.3171 -0.4979 -1.5732 H 2 GLY2 0.2103 46 HA2 -4.5062 0.2590 -2.9901 H 2 GLY2 0.1737 47 HXT -3.4257 -3.3253 -1.7218 H 2 GLY2 0.3834 48 H 0.0420 3.8331 -2.1626 H 1 UNK1 0.2756 49 H 0.7617 4.4389 0.7716 H 1 UNK1 0.1726 50 H -1.5846 4.8010 -0.8028 H 1 UNK1 0.3398 51 H 1.3116 1.6989 -2.5689 H 1 UNK1 0.1826 52 H 1.5834 2.4521 1.6923 H 1 UNK1 0.1766 53 H 3.3880 0.3627 -2.4579 H 1 UNK1 0.1749 54 H 3.6565 1.1380 1.7935 H 1 UNK1 0.1743 @BOND 1 46 17 1 2 51 26 1 3 53 28 1 4 19 18 2 5 48 22 1 6 18 17 1 7 18 20 1 8 17 45 1 9 17 16 1 10 20 47 1 11 22 21 1 12 26 28 ar 13 26 25 ar 14 28 30 ar 15 44 16 1 16 16 14 am 17 35 5 1 18 50 24 1 19 21 25 1 20 21 23 1 21 25 27 ar 22 24 23 1 23 30 31 1 24 30 29 ar 25 41 9 1 26 2 32 1 27 2 1 1 28 38 7 1 29 34 4 1 30 42 12 1 31 4 5 1 32 4 33 1 33 5 1 1 34 5 6 1 35 14 15 2 36 14 13 1 37 23 49 1 38 23 8 1 39 1 3 2 40 12 13 1 41 12 10 am 42 27 29 ar 43 27 52 1 44 29 54 1 45 9 6 1 46 9 40 1 47 9 10 1 48 7 13 1 49 7 39 1 50 7 8 1 51 13 43 1 52 37 6 1 53 6 36 1 54 10 11 2