@MOLECULE 5-oxo-l-prolyl-2-diazonio-l-histidyl-l-prolinamide 49 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.8718 0.4184 -1.5309 O.2 1 UNL1 -0.5778 2 O -3.0074 3.8870 -0.5282 O.2 1 UNL1 -0.5220 3 O 0.4491 -1.7345 1.4084 O.2 1 UNL1 -0.5128 4 O -1.0804 -5.9977 1.3267 O.2 1 UNL1 -0.4986 5 N -2.0476 1.2666 0.5351 N.am 1 UNL1 -0.4751 6 N 0.4092 -0.9506 -0.7138 N.am 1 UNL1 -0.5899 7 N 0.4015 -4.3690 0.7262 N.am 1 UNL1 -0.5925 8 N -4.1329 2.5004 -1.9143 N.am 1 UNL1 -0.6661 9 N 3.1237 2.0205 0.0285 N.ar 1 UNL1 -0.3625 10 N 4.5903 0.6301 -1.0019 N.ar 1 UNL1 -0.2902 11 N 5.5146 2.0847 0.7173 N.2 1 UNL1 0.0098 12 N 5.6515 2.8246 1.6090 N.2 1 UNL1 -0.1189 13 C -3.4452 1.6625 0.3159 C.3 1 UNL1 0.0145 14 C -3.9476 2.1851 1.6757 C.3 1 UNL1 -0.2725 15 C -1.5369 1.7387 1.8338 C.3 1 UNL1 -0.0536 16 C -2.6753 2.5815 2.4453 C.3 1 UNL1 -0.2726 17 C 0.1693 0.4147 -0.2588 C.3 1 UNL1 0.0291 18 C -1.3270 0.7067 -0.4764 C.2 1 UNL1 0.5318 19 C 0.5911 -3.3915 -0.3441 C.3 1 UNL1 0.0073 20 C -3.4779 2.7892 -0.7346 C.2 1 UNL1 0.5533 21 C 0.9572 1.4319 -1.1169 C.3 1 UNL1 -0.2983 22 C -0.4873 -3.7258 -1.4141 C.3 1 UNL1 -0.2860 23 C 0.4515 -1.9718 0.2200 C.2 1 UNL1 0.5423 24 C -1.2628 -4.9350 -0.8694 C.3 1 UNL1 -0.3570 25 C -0.6965 -5.1958 0.5133 C.2 1 UNL1 0.5952 26 C 2.4081 1.2821 -0.9055 C.ar 1 UNL1 0.0567 27 C 3.3345 0.4256 -1.5275 C.ar 1 UNL1 -0.0820 28 C 4.4659 1.5905 -0.0630 C.ar 1 UNL1 0.2031 29 H -4.0355 0.7702 -0.0280 H 1 UNL1 0.1645 30 H -4.5112 1.4014 2.2124 H 1 UNL1 0.1526 31 H -4.6319 3.0438 1.5587 H 1 UNL1 0.1630 32 H -0.6154 2.3443 1.7033 H 1 UNL1 0.1339 33 H -1.2916 0.8579 2.4712 H 1 UNL1 0.1562 34 H -2.4709 3.6627 2.3117 H 1 UNL1 0.1634 35 H -2.7791 2.4049 3.5269 H 1 UNL1 0.1501 36 H 0.4667 0.4986 0.8235 H 1 UNL1 0.1907 37 H 1.6271 -3.5011 -0.7664 H 1 UNL1 0.1720 38 H 0.6060 2.4637 -0.8869 H 1 UNL1 0.1764 39 H 0.7040 1.2929 -2.1952 H 1 UNL1 0.1927 40 H -0.0165 -3.9544 -2.3844 H 1 UNL1 0.1545 41 H -1.1712 -2.8772 -1.5924 H 1 UNL1 0.1592 42 H 0.2693 -1.1216 -1.7003 H 1 UNL1 0.3250 43 H -1.1463 -5.8314 -1.5047 H 1 UNL1 0.1775 44 H -2.3495 -4.7469 -0.8049 H 1 UNL1 0.1777 45 H 0.8128 -4.2098 1.6326 H 1 UNL1 0.3403 46 H -4.3082 1.5530 -2.1903 H 1 UNL1 0.3112 47 H -4.1525 3.1790 -2.6464 H 1 UNL1 0.3083 48 H 2.7576 2.7226 0.6363 H 1 UNL1 0.3265 49 H 3.1664 -0.3021 -2.2986 H 1 UNL1 0.1897 @BOND 1 47 8 1 2 40 22 1 3 49 27 1 4 39 21 1 5 46 8 1 6 8 20 am 7 42 6 1 8 41 22 1 9 1 18 2 10 27 10 ar 11 27 26 ar 12 43 24 1 13 22 24 1 14 22 19 1 15 21 26 1 16 21 38 1 17 21 17 1 18 10 28 ar 19 26 9 ar 20 24 44 1 21 24 25 1 22 37 19 1 23 20 2 2 24 20 13 1 25 6 17 1 26 6 23 am 27 18 17 1 28 18 5 am 29 19 23 1 30 19 7 1 31 17 36 1 32 28 9 ar 33 28 11 1 34 29 13 1 35 9 48 1 36 23 3 2 37 13 5 1 38 13 14 1 39 25 7 am 40 25 4 2 41 5 15 1 42 11 12 2 43 7 45 1 44 31 14 1 45 14 30 1 46 14 16 1 47 32 15 1 48 15 16 1 49 15 33 1 50 34 16 1 51 16 35 1