@MOLECULE l-alpha-glutamyl-n-{(2s)-3-methyl-2-[(4-nitrophenyl)amino]butanoyl}-l-prolinamide 62 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -6.3260 -0.7379 -0.3811 O.2 1 UNL1 -0.5508 2 O -2.2542 -1.8518 -1.4460 O.2 1 UNL1 -0.3898 3 O 0.1094 -0.8288 -2.2262 O.2 1 UNL1 -0.4199 4 O -3.0884 3.2467 2.6617 O.3 1 UNL1 -0.5362 5 O -1.7968 1.6544 1.8002 O.2 1 UNL1 -0.5927 6 O 8.5450 -0.8664 0.1547 O.2 1 UNL1 -0.4225 7 O 7.7755 -0.3958 2.1074 O.2 1 UNL1 -0.4286 8 N -4.3804 -1.3844 0.4735 N.am 1 UNL1 -0.5056 9 N -0.8964 -0.4869 -0.1900 N.am 1 UNL1 -0.6754 10 N -5.5842 1.2849 -1.8977 N.3 1 UNL1 -0.6098 11 N 2.5147 -0.0132 -1.3037 N.pl3 1 UNL1 -0.5085 12 N 7.6259 -0.5717 0.9057 N.pl3 1 UNL1 0.6520 13 C -2.9659 -1.3120 0.8177 C.3 1 UNL1 0.0035 14 C -2.6418 -2.6065 1.6070 C.3 1 UNL1 -0.2740 15 C -3.8279 -3.5505 1.3515 C.3 1 UNL1 -0.2839 16 C -5.0022 -2.6308 0.9785 C.3 1 UNL1 -0.0455 17 C -5.1223 -0.5466 -0.3213 C.2 1 UNL1 0.5149 18 C -2.0523 -1.2696 -0.4194 C.2 1 UNL1 0.5362 19 C -4.5105 0.5717 -1.1834 C.3 1 UNL1 -0.0237 20 C -3.6455 1.6122 -0.4524 C.3 1 UNL1 -0.2759 21 C 1.3361 0.4813 -0.6060 C.3 1 UNL1 -0.0315 22 C 1.0444 1.9874 -0.8733 C.3 1 UNL1 -0.0887 23 C 0.1413 -0.3494 -1.1253 C.2 1 UNL1 0.5587 24 C -4.0736 1.9345 0.9814 C.3 1 UNL1 -0.3581 25 C 2.0770 2.8481 -0.1455 C.3 1 UNL1 -0.4569 26 C 1.0350 2.3080 -2.3675 C.3 1 UNL1 -0.4593 27 C 3.7520 -0.1144 -0.7255 C.ar 1 UNL1 0.3332 28 C -2.8651 2.2239 1.8117 C.2 1 UNL1 0.6813 29 C 3.9749 0.1061 0.6553 C.ar 1 UNL1 -0.3463 30 C 4.8410 -0.4903 -1.5592 C.ar 1 UNL1 -0.3356 31 C 5.2414 -0.0535 1.1849 C.ar 1 UNL1 0.0213 32 C 6.1015 -0.6398 -1.0209 C.ar 1 UNL1 0.0215 33 C 6.3059 -0.4209 0.3510 C.ar 1 UNL1 -0.2116 34 H -2.3141 3.4712 3.2393 H 1 UNL1 0.3596 35 H -0.8697 0.0856 0.6613 H 1 UNL1 0.3420 36 H -6.2314 1.7198 -1.2553 H 1 UNL1 0.2552 37 H -6.1175 0.6558 -2.4876 H 1 UNL1 0.2666 38 H 2.4014 -0.1595 -2.3027 H 1 UNL1 0.3336 39 H -2.7996 -0.4107 1.4665 H 1 UNL1 0.1643 40 H -2.5359 -2.3850 2.6818 H 1 UNL1 0.1508 41 H -1.6877 -3.0631 1.2885 H 1 UNL1 0.1608 42 H -4.0579 -4.1721 2.2302 H 1 UNL1 0.1501 43 H -3.6008 -4.2468 0.5221 H 1 UNL1 0.1607 44 H -5.6646 -3.0728 0.2026 H 1 UNL1 0.1612 45 H -5.6424 -2.3912 1.8543 H 1 UNL1 0.1432 46 H -3.8711 0.0621 -1.9675 H 1 UNL1 0.1864 47 H -3.6603 2.5493 -1.0620 H 1 UNL1 0.1860 48 H -2.5856 1.2892 -0.4847 H 1 UNL1 0.1584 49 H 1.4530 0.3252 0.5013 H 1 UNL1 0.1699 50 H 0.0325 2.2140 -0.4498 H 1 UNL1 0.1449 51 H -4.6455 1.1003 1.4490 H 1 UNL1 0.1941 52 H -4.7891 2.7888 0.9958 H 1 UNL1 0.1951 53 H 3.1015 2.6136 -0.4633 H 1 UNL1 0.1606 54 H 2.0302 2.7156 0.9410 H 1 UNL1 0.1455 55 H 1.9161 3.9139 -0.3485 H 1 UNL1 0.1543 56 H 2.0383 2.2455 -2.8059 H 1 UNL1 0.1532 57 H 0.6733 3.3278 -2.5504 H 1 UNL1 0.1534 58 H 0.3837 1.6275 -2.9312 H 1 UNL1 0.1626 59 H 3.1570 0.3976 1.3067 H 1 UNL1 0.1652 60 H 4.6754 -0.6608 -2.6198 H 1 UNL1 0.1718 61 H 5.4198 0.1076 2.2544 H 1 UNL1 0.1771 62 H 6.9489 -0.9277 -1.6549 H 1 UNL1 0.1814 @BOND 1 58 26 1 2 56 26 1 3 60 30 1 4 57 26 1 5 37 10 1 6 26 22 1 7 38 11 1 8 3 23 2 9 46 19 1 10 10 36 1 11 10 19 1 12 62 32 1 13 30 32 ar 14 30 27 ar 15 2 18 2 16 11 27 1 17 11 21 1 18 19 20 1 19 19 17 1 20 23 21 1 21 23 9 am 22 47 20 1 23 32 33 ar 24 22 21 1 25 22 50 1 26 22 25 1 27 27 29 ar 28 21 49 1 29 48 20 1 30 53 25 1 31 20 24 1 32 18 9 am 33 18 13 1 34 1 17 2 35 55 25 1 36 17 8 am 37 9 35 1 38 25 54 1 39 6 12 2 40 44 16 1 41 33 12 1 42 33 31 ar 43 8 13 1 44 8 16 1 45 43 15 1 46 29 31 ar 47 29 59 1 48 13 39 1 49 13 14 1 50 12 7 2 51 16 15 1 52 16 45 1 53 24 52 1 54 24 51 1 55 24 28 1 56 31 61 1 57 41 14 1 58 15 14 1 59 15 42 1 60 14 40 1 61 5 28 2 62 28 4 1 63 4 34 1