@MOLECULE n-(2-aminobenzoyl)-l-alanyl-n-{(2s)-2-[(4-nitrophenyl)amino]-3-phenylpropanoyl}-l-alaninamide 70 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.2657 -1.2783 0.2757 C.3 1 UNL1 -0.0015 2 C 2.2801 -2.4209 -0.9772 C.3 1 UNL1 0.0217 3 C 2.9293 0.9530 0.7655 C.3 1 UNL1 0.0503 4 C -6.0087 -1.5571 0.3962 C.ar 1 UNL1 -0.3336 5 C -4.6408 0.1556 -0.6961 C.ar 1 UNL1 -0.3290 6 C -7.1492 -0.8680 0.0381 C.ar 1 UNL1 0.0150 7 C -5.7880 0.8392 -1.0471 C.ar 1 UNL1 0.0132 8 C 6.6512 1.7372 -1.3825 C.ar 1 UNL1 -0.0174 9 C 9.0515 0.9383 -0.1982 C.ar 1 UNL1 -0.3241 10 C 7.8570 2.1335 -1.9285 C.ar 1 UNL1 -0.2712 11 C -3.3228 1.5647 1.9655 C.ar 1 UNL1 -0.1636 12 C -1.5793 1.8003 0.3068 C.ar 1 UNL1 -0.1908 13 C 9.0604 1.7357 -1.3210 C.ar 1 UNL1 -0.0071 14 C -3.7350 2.8719 1.7143 C.ar 1 UNL1 -0.1331 15 C -1.9954 3.1050 0.0579 C.ar 1 UNL1 -0.1389 16 C -3.0761 3.6409 0.7573 C.ar 1 UNL1 -0.1553 17 C -1.8355 -0.3967 1.4765 C.3 1 UNL1 -0.3206 18 C 3.3559 -3.4851 -1.1637 C.3 1 UNL1 -0.4641 19 C 2.0270 2.1766 0.8921 C.3 1 UNL1 -0.4619 20 H -3.7340 -2.6250 0.9632 H 1 UNL1 0.3346 21 H 0.0645 -1.2658 -0.7296 H 1 UNL1 0.3553 22 H 4.2445 2.1813 -0.3661 H 1 UNL1 0.3234 23 H 3.6158 -1.5493 0.4504 H 1 UNL1 0.3579 24 H 6.9638 -0.6744 1.8159 H 1 UNL1 0.3385 25 H 8.6784 -0.6635 1.8266 H 1 UNL1 0.3031 26 C -4.7300 -1.0490 0.0420 C.ar 1 UNL1 0.3347 27 C 6.6009 0.9453 -0.2252 C.ar 1 UNL1 -0.3358 28 C 7.8159 0.5148 0.3657 C.ar 1 UNL1 0.3487 29 C -7.0436 0.3357 -0.6762 C.ar 1 UNL1 -0.2080 30 C -2.2518 1.0233 1.2536 C.ar 1 UNL1 0.0012 31 O -1.6151 -3.5638 0.7315 O.2 1 UNL1 -0.4294 32 O 5.1843 -0.4994 1.0233 O.2 1 UNL1 -0.6410 33 O 0.9933 -4.2002 0.0740 O.2 1 UNL1 -0.4077 34 O 1.2643 0.1680 -0.8186 O.2 1 UNL1 -0.6046 35 O -8.1149 2.1338 -1.6083 O.2 1 UNL1 -0.4301 36 C -1.3214 -2.5049 0.2457 C.2 1 UNL1 0.5582 37 C 5.3215 0.5254 0.3547 C.2 1 UNL1 0.6413 38 C 1.0201 -3.0813 -0.3523 C.2 1 UNL1 0.5525 39 C 2.2400 -0.0987 -0.1333 C.2 1 UNL1 0.5611 40 N 7.8284 -0.2632 1.4938 N.pl3 1 UNL1 -0.5967 41 N -0.0943 -2.2203 -0.3608 N.am 1 UNL1 -0.6613 42 N 4.2105 1.3217 0.1577 N.am 1 UNL1 -0.5960 43 N 2.7594 -1.3642 -0.0811 N.am 1 UNL1 -0.5780 44 O -9.3205 0.5832 -0.7354 O.2 1 UNL1 -0.4297 45 N -3.6270 -1.7774 0.4120 N.pl3 1 UNL1 -0.5193 46 N -8.2338 1.0621 -1.0298 N.pl3 1 UNL1 0.6544 47 H -2.1696 -0.6974 -0.6835 H 1 UNL1 0.1778 48 H 1.9987 -1.9755 -1.9736 H 1 UNL1 0.1719 49 H -2.2639 -0.8048 2.4157 H 1 UNL1 0.1700 50 H -0.7352 -0.4486 1.6214 H 1 UNL1 0.1677 51 H 3.1164 0.5002 1.7832 H 1 UNL1 0.1814 52 H -6.0855 -2.4892 0.9493 H 1 UNL1 0.1702 53 H -3.6714 0.5619 -0.9754 H 1 UNL1 0.1749 54 H -8.1405 -1.2505 0.3094 H 1 UNL1 0.1785 55 H -5.7239 1.7769 -1.6114 H 1 UNL1 0.1771 56 H 5.7235 2.0340 -1.8756 H 1 UNL1 0.1422 57 H 9.9824 0.6257 0.2653 H 1 UNL1 0.1649 58 H 7.8837 2.7456 -2.8251 H 1 UNL1 0.1614 59 H -3.8477 0.9655 2.7068 H 1 UNL1 0.1550 60 H -0.7319 1.3865 -0.2438 H 1 UNL1 0.1708 61 H 10.0084 2.0607 -1.7541 H 1 UNL1 0.1490 62 H 3.0063 -4.2863 -1.8313 H 1 UNL1 0.1742 63 H 4.2739 -3.0668 -1.5948 H 1 UNL1 0.1613 64 H 3.6210 -3.9733 -0.2131 H 1 UNL1 0.1755 65 H 1.7514 2.5887 -0.0898 H 1 UNL1 0.1709 66 H 1.0791 1.9179 1.3884 H 1 UNL1 0.1741 67 H 2.4985 2.9725 1.4811 H 1 UNL1 0.1606 68 H -4.5795 3.2889 2.2611 H 1 UNL1 0.1548 69 H -1.4788 3.7055 -0.6880 H 1 UNL1 0.1474 70 H -3.4073 4.6572 0.5540 H 1 UNL1 0.1531 @BOND 1 58 10 1 2 48 2 1 3 10 8 ar 4 10 13 ar 5 56 8 1 6 62 18 1 7 61 13 1 8 55 7 1 9 35 46 2 10 63 18 1 11 8 27 ar 12 13 9 ar 13 18 2 1 14 18 64 1 15 7 5 ar 16 7 29 ar 17 46 44 2 18 46 29 1 19 2 38 1 20 2 43 1 21 53 5 1 22 34 39 2 23 21 41 1 24 5 26 ar 25 69 15 1 26 47 1 1 27 29 6 ar 28 22 42 1 29 41 38 am 30 41 36 am 31 38 33 2 32 60 12 1 33 27 37 1 34 27 28 ar 35 9 57 1 36 9 28 ar 37 39 43 am 38 39 3 1 39 65 19 1 40 43 23 1 41 6 54 1 42 6 4 ar 43 26 4 ar 44 26 45 1 45 15 12 ar 46 15 16 ar 47 42 37 am 48 42 3 1 49 36 1 1 50 36 31 2 51 1 45 1 52 1 17 1 53 12 30 ar 54 37 32 2 55 28 40 1 56 4 52 1 57 45 20 1 58 70 16 1 59 16 14 ar 60 3 19 1 61 3 51 1 62 19 66 1 63 19 67 1 64 30 17 1 65 30 11 ar 66 17 50 1 67 17 49 1 68 40 24 1 69 40 25 1 70 14 11 ar 71 14 68 1 72 11 59 1