@MOLECULE 2,5-diiodo-l-histidyl-n-{[(2s)-5-oxo-2-pyrrolidinyl]carbonyl}-l-prolinamide 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.9572 -2.6545 1.8486 C.3 1 UNL1 0.0028 2 C 0.4760 0.3442 1.8148 C.3 1 UNL1 0.0020 3 C 5.6989 0.6894 -0.4392 C.3 1 UNL1 -0.0015 4 C 0.2176 0.6189 0.3103 C.3 1 UNL1 -0.2617 5 H -4.3532 1.0478 -0.3759 H 1 UNL1 0.3269 6 H 4.2145 -0.5371 1.2744 H 1 UNL1 0.3556 7 H 6.9776 0.4857 -2.1589 H 1 UNL1 0.3384 8 H 0.5489 1.5096 3.5238 H 1 UNL1 0.2574 9 H 1.4693 2.0897 2.2994 H 1 UNL1 0.2695 10 C -1.2182 0.4379 0.0137 C.ar 1 UNL1 0.0814 11 C -2.2715 1.3546 0.0478 C.ar 1 UNL1 -0.0953 12 C -3.0403 -0.6526 -0.5307 C.ar 1 UNL1 0.1035 13 O 2.8080 0.0842 2.2908 O.2 1 UNL1 -0.6324 14 O 4.1439 -3.3870 -0.1370 O.2 1 UNL1 -0.4159 15 O 5.7190 -1.5384 -1.3617 O.2 1 UNL1 -0.4154 16 O 5.8835 2.4782 -3.4643 O.2 1 UNL1 -0.5060 17 C 4.4715 1.6272 -0.2558 C.3 1 UNL1 -0.2788 18 C 0.5882 -2.5943 1.2541 C.3 1 UNL1 -0.0680 19 C 4.4646 2.5613 -1.4747 C.3 1 UNL1 -0.3562 20 C 2.4150 -4.0941 1.9151 C.3 1 UNL1 -0.2791 21 C 1.0704 -4.0542 1.1685 C.3 1 UNL1 -0.2699 22 C 1.7704 -0.4766 1.9448 C.2 1 UNL1 0.5252 23 C 3.9177 -2.5009 0.6394 C.2 1 UNL1 0.5521 24 C 5.3191 -0.8035 -0.5004 C.2 1 UNL1 0.5379 25 C 5.5957 2.0798 -2.3635 C.2 1 UNL1 0.5970 26 N 0.5974 1.6243 2.5228 N.3 1 UNL1 -0.6156 27 N 4.5069 -1.2290 0.5634 N.am 1 UNL1 -0.6702 28 N -1.7245 -0.8101 -0.3458 N.ar 1 UNL1 -0.3939 29 N 1.7685 -1.8068 1.6644 N.am 1 UNL1 -0.4694 30 N 6.3173 1.0929 -1.7014 N.am 1 UNL1 -0.5931 31 I -2.3013 3.3660 0.5284 I 1 UNL1 0.1098 32 I -4.3346 -2.1752 -1.0892 I 1 UNL1 0.1388 33 N -3.4346 0.6636 -0.3016 N.ar 1 UNL1 -0.3569 34 H 3.4997 -2.3669 2.7856 H 1 UNL1 0.1694 35 H 0.5516 1.6489 0.0489 H 1 UNL1 0.1834 36 H 0.8273 -0.0567 -0.3332 H 1 UNL1 0.1795 37 H -0.3836 -0.2270 2.2558 H 1 UNL1 0.1660 38 H 6.4369 0.8266 0.3958 H 1 UNL1 0.1676 39 H 3.5253 1.0628 -0.1864 H 1 UNL1 0.1580 40 H 4.5516 2.1914 0.6890 H 1 UNL1 0.1574 41 H 0.2026 -2.2302 0.2721 H 1 UNL1 0.1783 42 H -0.2305 -2.4745 1.9933 H 1 UNL1 0.1378 43 H 3.5079 2.5295 -2.0272 H 1 UNL1 0.1764 44 H 4.6220 3.6190 -1.1967 H 1 UNL1 0.1729 45 H 3.1122 -4.8186 1.4521 H 1 UNL1 0.1770 46 H 2.2820 -4.4137 2.9625 H 1 UNL1 0.1466 47 H 0.3381 -4.7512 1.6031 H 1 UNL1 0.1464 48 H 1.2054 -4.3581 0.1124 H 1 UNL1 0.1644 @BOND 1 16 25 2 2 25 30 am 3 25 19 1 4 7 30 1 5 43 19 1 6 30 3 1 7 19 44 1 8 19 17 1 9 15 24 2 10 32 12 1 11 12 28 ar 12 12 33 ar 13 24 3 1 14 24 27 am 15 3 17 1 16 3 38 1 17 5 33 1 18 28 10 ar 19 36 4 1 20 33 11 ar 21 17 39 1 22 17 40 1 23 14 23 2 24 10 11 ar 25 10 4 1 26 11 31 1 27 35 4 1 28 48 21 1 29 41 18 1 30 4 2 1 31 27 23 am 32 27 6 1 33 23 1 1 34 21 18 1 35 21 47 1 36 21 20 1 37 18 29 1 38 18 42 1 39 45 20 1 40 29 1 1 41 29 22 am 42 2 22 1 43 2 37 1 44 2 26 1 45 1 20 1 46 1 34 1 47 20 46 1 48 22 13 2 49 9 26 1 50 26 8 1