@MOLECULE 1-{(2s)-2-amino-2-[(4-methylphenyl)sulfonyl]acetyl}-n-{(2s)-5-[(diaminomethylene)amino]-2-[(4-nitrophenyl)amino]pentanoyl}-l-prolinamide 76 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7226 0.8599 2.0967 C.3 1 UNL1 0.0081 2 C -5.2116 1.2153 0.4762 C.3 1 UNL1 -0.3513 3 C 2.8334 0.2775 0.2030 C.3 1 UNL1 -0.0144 4 C -8.1475 0.3561 -0.9518 C.ar 1 UNL1 -0.0326 5 C -7.1170 -1.8290 -0.9606 C.ar 1 UNL1 -0.0436 6 C -9.4037 -0.2387 -0.8667 C.ar 1 UNL1 -0.2359 7 C -8.3722 -2.4251 -0.8875 C.ar 1 UNL1 -0.2364 8 C 5.4734 -1.9232 -1.3535 C.ar 1 UNL1 -0.3234 9 C 5.5966 -0.7328 0.7805 C.ar 1 UNL1 -0.3463 10 C 6.7752 -2.3485 -1.1972 C.ar 1 UNL1 0.0100 11 C 6.9001 -1.1742 0.9352 C.ar 1 UNL1 0.0179 12 C 2.7956 1.7125 -0.3699 C.3 1 UNL1 -0.2933 13 C 3.9725 2.5424 0.1514 C.3 1 UNL1 -0.3120 14 C 4.6052 3.4270 -0.9524 C.3 1 UNL1 -0.0690 15 C -10.8689 -2.2647 -0.7815 C.3 1 UNL1 -0.4768 16 H 0.7611 1.2774 1.4464 H 1 UNL1 0.3183 17 H -6.0270 2.9810 1.1632 H 1 UNL1 0.2496 18 H -5.5331 3.0674 -0.3989 H 1 UNL1 0.2871 19 H 3.0866 -1.0363 -1.4219 H 1 UNL1 0.3367 20 H 5.5665 1.0180 -1.5672 H 1 UNL1 0.2974 21 H 7.1462 0.5234 -1.4070 H 1 UNL1 0.2923 22 H 8.4852 3.6269 -0.4170 H 1 UNL1 0.3057 23 H 8.8751 2.1866 -1.1988 H 1 UNL1 0.2906 24 C -7.0036 -0.4389 -0.9916 C.ar 1 UNL1 -0.4154 25 C 4.8670 -1.0818 -0.3785 C.ar 1 UNL1 0.3085 26 C -9.5221 -1.6318 -0.8412 C.ar 1 UNL1 0.0995 27 C 7.4971 -1.9636 -0.0557 C.ar 1 UNL1 -0.2117 28 O -3.1610 2.4538 0.3907 O.2 1 UNL1 -0.5524 29 O -1.1701 -1.1875 0.9214 O.2 1 UNL1 -0.3602 30 O -5.3567 1.2105 -2.2065 O.2 1 UNL1 -0.8500 31 O -4.4534 -0.8106 -0.9988 O.2 1 UNL1 -0.8956 32 O 1.1259 -1.3306 -0.3306 O.2 1 UNL1 -0.4133 33 O 9.4739 -2.0550 1.1009 O.2 1 UNL1 -0.4172 34 C -1.6890 0.4316 3.5832 C.3 1 UNL1 -0.2883 35 C -2.8336 -0.5944 3.7320 C.3 1 UNL1 -0.2881 36 C -3.6580 -0.5166 2.4217 C.3 1 UNL1 -0.0528 37 C -3.7511 1.4761 0.8160 C.2 1 UNL1 0.5593 38 C -0.8230 -0.1058 1.2950 C.2 1 UNL1 0.5351 39 C 1.4078 -0.3280 0.2688 C.2 1 UNL1 0.5425 40 C 6.8462 2.5447 -1.0135 C.cat 1 UNL1 0.5255 41 N -5.9645 2.4598 0.3002 N.3 1 UNL1 -0.6067 42 N 6.5345 1.2988 -1.6107 N.pl3 1 UNL1 -0.6760 43 N 8.2007 2.6857 -0.6468 N.pl3 1 UNL1 -0.6248 44 N 0.4990 0.3683 1.0790 N.am 1 UNL1 -0.6655 45 N 6.0444 3.5459 -0.7942 N.pl3 1 UNL1 -0.5927 46 O 9.3527 -3.0948 -0.7774 O.2 1 UNL1 -0.4200 47 N 3.6300 -0.5672 -0.6917 N.pl3 1 UNL1 -0.5197 48 S -5.4015 0.2740 -1.1147 S.O2 1 UNL1 2.2102 49 N 8.8615 -2.4025 0.1023 N.pl3 1 UNL1 0.6488 50 N -3.1115 0.6401 1.6949 N.am 1 UNL1 -0.4848 51 H -1.4332 1.9276 1.9362 H 1 UNL1 0.1775 52 H -0.7156 0.0096 3.8775 H 1 UNL1 0.1558 53 H -1.8652 1.3050 4.2359 H 1 UNL1 0.1528 54 H -2.4377 -1.6136 3.8820 H 1 UNL1 0.1562 55 H -3.4561 -0.3699 4.6121 H 1 UNL1 0.1435 56 H -3.5194 -1.4355 1.7984 H 1 UNL1 0.1822 57 H -4.7377 -0.3933 2.6252 H 1 UNL1 0.1292 58 H -5.7020 0.6195 1.2886 H 1 UNL1 0.1721 59 H 3.2572 0.2801 1.2413 H 1 UNL1 0.1684 60 H 2.8040 1.6638 -1.4806 H 1 UNL1 0.1694 61 H 1.8432 2.2235 -0.1331 H 1 UNL1 0.1547 62 H 3.6549 3.1857 0.9929 H 1 UNL1 0.1492 63 H 4.7571 1.8944 0.5883 H 1 UNL1 0.1519 64 H -8.0754 1.4511 -0.9824 H 1 UNL1 0.1779 65 H -6.2241 -2.4686 -0.9973 H 1 UNL1 0.1812 66 H 4.3253 3.0665 -1.9667 H 1 UNL1 0.1293 67 H 4.2062 4.4674 -0.8777 H 1 UNL1 0.1546 68 H -10.2958 0.3812 -0.8231 H 1 UNL1 0.1546 69 H -8.4600 -3.5089 -0.8718 H 1 UNL1 0.1550 70 H 4.9036 -2.2272 -2.2302 H 1 UNL1 0.1782 71 H 5.1462 -0.1237 1.5583 H 1 UNL1 0.1678 72 H -11.3803 -2.1917 -1.7556 H 1 UNL1 0.1716 73 H -10.8289 -3.3320 -0.5232 H 1 UNL1 0.1614 74 H -11.5220 -1.7809 -0.0418 H 1 UNL1 0.1631 75 H 7.2509 -2.9862 -1.9537 H 1 UNL1 0.1854 76 H 7.4746 -0.9035 1.8310 H 1 UNL1 0.1842 @BOND 1 70 8 1 2 30 48 2 3 66 14 1 4 75 10 1 5 72 15 1 6 42 20 1 7 42 21 1 8 42 40 1 9 60 12 1 10 19 47 1 11 8 10 ar 12 8 25 ar 13 23 43 1 14 10 27 ar 15 48 31 2 16 48 24 1 17 48 2 1 18 40 45 2 19 40 43 1 20 65 5 1 21 24 5 ar 22 24 4 ar 23 64 4 1 24 5 7 ar 25 14 67 1 26 14 45 1 27 14 13 1 28 4 6 ar 29 7 69 1 30 7 26 ar 31 6 26 ar 32 6 68 1 33 26 15 1 34 15 73 1 35 15 74 1 36 46 49 2 37 47 25 1 38 47 3 1 39 43 22 1 40 18 41 1 41 25 9 ar 42 12 61 1 43 12 13 1 44 12 3 1 45 32 39 2 46 27 49 1 47 27 11 ar 48 49 33 2 49 13 63 1 50 13 62 1 51 3 39 1 52 3 59 1 53 39 44 am 54 41 2 1 55 41 17 1 56 28 37 2 57 2 37 1 58 2 58 1 59 9 11 ar 60 9 71 1 61 37 50 am 62 29 38 2 63 11 76 1 64 44 38 am 65 44 16 1 66 38 1 1 67 50 1 1 68 50 36 1 69 56 36 1 70 51 1 1 71 1 34 1 72 36 57 1 73 36 35 1 74 34 35 1 75 34 52 1 76 34 53 1 77 35 54 1 78 35 55 1