@MOLECULE 5-oxo-l-prolyl-l-prolyl-n~5~-(diaminomethylene)-n-(4-nitrophenyl)-l-ornithinamide 66 68 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.6981 2.5202 -1.0886 C.3 1 UNL1 0.0145 2 C -5.0661 1.2401 0.2824 C.3 1 UNL1 -0.0000 3 C 0.8170 -0.2529 -0.2406 C.3 1 UNL1 0.0106 4 C 5.2766 0.3215 -0.6660 C.ar 1 UNL1 -0.2539 5 C 5.3081 -0.9235 1.4330 C.ar 1 UNL1 -0.2873 6 C 6.6624 0.3737 -0.6465 C.ar 1 UNL1 -0.0269 7 C 6.6915 -0.8739 1.4455 C.ar 1 UNL1 -0.0247 8 C 0.4376 -1.6674 -0.7224 C.3 1 UNL1 -0.2911 9 C -0.9405 -2.0538 -0.1834 C.3 1 UNL1 -0.2986 10 C -1.4042 -3.3910 -0.7992 C.3 1 UNL1 -0.0677 11 H -5.3090 -0.7049 -0.5948 H 1 UNL1 0.3285 12 H 0.1383 0.7955 -1.9480 H 1 UNL1 0.3316 13 H 2.7985 -0.8291 1.2786 H 1 UNL1 0.3207 14 H -3.4026 -1.5726 -1.7845 H 1 UNL1 0.3153 15 H -4.8765 -2.2819 -2.2161 H 1 UNL1 0.2951 16 H -4.9199 -4.7156 0.2574 H 1 UNL1 0.2926 17 H -5.6442 -3.2223 0.1479 H 1 UNL1 0.2983 18 C 4.5886 -0.3267 0.3730 C.ar 1 UNL1 0.2848 19 C 7.3659 -0.2227 0.4059 C.ar 1 UNL1 -0.1492 20 O -3.3050 0.3663 -1.0891 O.2 1 UNL1 -0.5902 21 O -0.9685 1.4654 0.9571 O.2 1 UNL1 -0.5418 22 O -6.2338 -1.8231 1.5524 O.2 1 UNL1 -0.5229 23 O 2.6680 0.4747 -1.6144 O.2 1 UNL1 -0.4793 24 O 9.4055 -0.7510 1.3148 O.2 1 UNL1 -0.4110 25 C -1.1632 3.9561 -0.9056 C.3 1 UNL1 -0.2779 26 C -3.2839 3.6945 0.3120 C.3 1 UNL1 -0.0666 27 C -2.2905 4.7494 -0.2159 C.3 1 UNL1 -0.2710 28 C -4.9266 1.5016 1.8092 C.3 1 UNL1 -0.2840 29 C -5.7331 0.3837 2.4896 C.3 1 UNL1 -0.3473 30 C -3.7368 1.3246 -0.4665 C.2 1 UNL1 0.5529 31 C -0.8532 1.5427 -0.2494 C.2 1 UNL1 0.5560 32 C 2.3022 -0.0081 -0.5728 C.2 1 UNL1 0.5529 33 C -3.8134 -3.3333 -0.7731 C.cat 1 UNL1 0.5217 34 C -5.9001 -0.6708 1.4187 C.2 1 UNL1 0.6046 35 N -3.9611 -2.4070 -1.8269 N.pl3 1 UNL1 -0.6961 36 N -5.0448 -3.8928 -0.3229 N.pl3 1 UNL1 -0.6377 37 N 0.0504 0.7732 -0.9412 N.am 1 UNL1 -0.5730 38 N 3.1879 -0.4159 0.4316 N.am 1 UNL1 -0.5724 39 N -2.7020 -3.7791 -0.2769 N.pl3 1 UNL1 -0.5733 40 O 9.3764 0.4773 -0.4510 O.2 1 UNL1 -0.4068 41 N 8.8128 -0.1621 0.4236 N.pl3 1 UNL1 0.6385 42 N -3.0726 2.5234 -0.5561 N.am 1 UNL1 -0.4607 43 N -5.6167 -0.1184 0.1660 N.am 1 UNL1 -0.5853 44 H -1.7358 2.2127 -2.1644 H 1 UNL1 0.1735 45 H -0.2432 3.9684 -0.2917 H 1 UNL1 0.1621 46 H -0.8918 4.4068 -1.8751 H 1 UNL1 0.1551 47 H -3.0620 3.4483 1.3751 H 1 UNL1 0.1487 48 H -4.3355 4.0352 0.2363 H 1 UNL1 0.1410 49 H -1.9015 5.3777 0.6017 H 1 UNL1 0.1513 50 H -2.7835 5.4308 -0.9311 H 1 UNL1 0.1501 51 H -5.7941 1.9571 -0.1849 H 1 UNL1 0.1729 52 H -3.8652 1.4591 2.1244 H 1 UNL1 0.1700 53 H -5.2993 2.4996 2.0839 H 1 UNL1 0.1502 54 H -5.2150 -0.0353 3.3730 H 1 UNL1 0.1850 55 H -6.7188 0.7312 2.8509 H 1 UNL1 0.1777 56 H 0.6290 -0.1612 0.8683 H 1 UNL1 0.1916 57 H 0.4418 -1.7086 -1.8308 H 1 UNL1 0.1602 58 H 1.1949 -2.4039 -0.3918 H 1 UNL1 0.1516 59 H -0.9283 -2.1424 0.9198 H 1 UNL1 0.1556 60 H -1.6805 -1.2584 -0.4018 H 1 UNL1 0.1580 61 H -1.3889 -3.3319 -1.9103 H 1 UNL1 0.1303 62 H -0.7007 -4.2076 -0.5085 H 1 UNL1 0.1467 63 H 4.7348 0.7890 -1.4933 H 1 UNL1 0.2064 64 H 4.7810 -1.4265 2.2411 H 1 UNL1 0.1687 65 H 7.2076 0.8812 -1.4521 H 1 UNL1 0.1868 66 H 7.2591 -1.3385 2.2603 H 1 UNL1 0.1847 @BOND 1 15 35 1 2 44 1 1 3 12 37 1 4 61 10 1 5 46 25 1 6 57 8 1 7 35 14 1 8 35 33 1 9 23 32 2 10 63 4 1 11 65 6 1 12 20 30 2 13 1 25 1 14 1 42 1 15 1 31 1 16 37 31 am 17 37 3 1 18 50 27 1 19 25 45 1 20 25 27 1 21 10 62 1 22 10 39 1 23 10 9 1 24 33 36 1 25 33 39 2 26 8 58 1 27 8 3 1 28 8 9 1 29 4 6 ar 30 4 18 ar 31 6 19 ar 32 11 43 1 33 32 3 1 34 32 38 am 35 42 30 am 36 42 26 1 37 30 2 1 38 40 41 2 39 60 9 1 40 36 17 1 41 36 16 1 42 31 21 2 43 3 56 1 44 27 26 1 45 27 49 1 46 51 2 1 47 9 59 1 48 43 2 1 49 43 34 am 50 48 26 1 51 2 28 1 52 26 47 1 53 18 38 1 54 18 5 ar 55 19 41 1 56 19 7 ar 57 41 24 2 58 38 13 1 59 34 22 2 60 34 29 1 61 5 7 ar 62 5 64 1 63 7 66 1 64 28 53 1 65 28 52 1 66 28 29 1 67 29 55 1 68 29 54 1