@MOLECULE 5-({(2s)-1-[(4-nitrophenyl)amino]-1-oxo-3-phenyl-2-propanyl}amino)-5-oxopentanoic acid 50 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.3872 1.2340 -0.1961 C.3 1 UNL1 0.0129 2 C 4.0382 0.9068 0.6492 C.ar 1 UNL1 -0.2600 3 C 3.8566 -0.9000 -0.9834 C.ar 1 UNL1 -0.2858 4 C 5.3890 0.6295 0.7935 C.ar 1 UNL1 -0.0256 5 C 5.2054 -1.1708 -0.8386 C.ar 1 UNL1 -0.0223 6 C -3.5104 1.9247 0.9803 C.ar 1 UNL1 -0.2004 7 C -3.0062 2.6077 -1.2829 C.ar 1 UNL1 -0.1789 8 C -4.8427 1.7292 0.6224 C.ar 1 UNL1 -0.1149 9 C -4.3411 2.4210 -1.6340 C.ar 1 UNL1 -0.1311 10 C -5.2588 1.9740 -0.6850 C.ar 1 UNL1 -0.1621 11 C -1.1335 2.4549 0.3757 C.3 1 UNL1 -0.3123 12 C -1.9723 -2.2263 -0.1243 C.3 1 UNL1 -0.3575 13 C -3.4245 -1.7453 -0.1987 C.3 1 UNL1 -0.2551 14 C -4.3806 -2.8141 0.3353 C.3 1 UNL1 -0.3419 15 H 1.4146 -0.2703 -1.1107 H 1 UNL1 0.3523 16 H -1.6226 0.0743 1.0762 H 1 UNL1 0.3263 17 C 3.2600 0.1426 -0.2374 C.ar 1 UNL1 0.2880 18 C 5.9696 -0.4063 0.0524 C.ar 1 UNL1 -0.1539 19 C -2.5860 2.3482 0.0231 C.ar 1 UNL1 0.0067 20 O 1.4994 2.0012 1.1151 O.2 1 UNL1 -0.4814 21 O 7.8669 -1.5859 -0.4708 O.2 1 UNL1 -0.4161 22 O -0.3205 -1.1684 -1.5260 O.2 1 UNL1 -0.5701 23 O -5.9474 -1.1076 1.0956 O.2 1 UNL1 -0.5163 24 O -6.7105 -3.0649 0.3541 O.3 1 UNL1 -0.5611 25 C 1.0906 1.2584 0.2588 C.2 1 UNL1 0.5570 26 C -1.0361 -1.1184 -0.5422 C.2 1 UNL1 0.6042 27 C -5.7090 -2.1958 0.6420 C.2 1 UNL1 0.6515 28 H -7.6145 -2.7139 0.5498 H 1 UNL1 0.3581 29 N 1.8926 0.3624 -0.4470 N.am 1 UNL1 -0.5651 30 N -1.0006 -0.0071 0.2813 N.am 1 UNL1 -0.6005 31 O 8.0220 -0.0338 1.0094 O.2 1 UNL1 -0.4113 32 N 7.3790 -0.6938 0.2074 N.pl3 1 UNL1 0.6396 33 H -0.4232 1.2710 -1.3241 H 1 UNL1 0.1808 34 H -0.9736 2.5317 1.4733 H 1 UNL1 0.1798 35 H -0.6858 3.3899 -0.0251 H 1 UNL1 0.1794 36 H 3.5903 1.7188 1.2285 H 1 UNL1 0.2056 37 H 3.2551 -1.4922 -1.6720 H 1 UNL1 0.1740 38 H 6.0030 1.2182 1.4856 H 1 UNL1 0.1845 39 H 5.6772 -1.9767 -1.4127 H 1 UNL1 0.1835 40 H -3.1995 1.7526 2.0083 H 1 UNL1 0.1519 41 H -2.2930 2.9523 -2.0286 H 1 UNL1 0.1545 42 H -1.7172 -2.5846 0.8939 H 1 UNL1 0.1731 43 H -1.8179 -3.1005 -0.7961 H 1 UNL1 0.1870 44 H -5.5606 1.3705 1.3628 H 1 UNL1 0.1673 45 H -4.6676 2.6220 -2.6532 H 1 UNL1 0.1513 46 H -6.2997 1.8168 -0.9613 H 1 UNL1 0.1555 47 H -3.5625 -0.7982 0.3704 H 1 UNL1 0.1680 48 H -3.6863 -1.4860 -1.2463 H 1 UNL1 0.1608 49 H -4.4875 -3.6515 -0.3895 H 1 UNL1 0.1876 50 H -3.9852 -3.2797 1.2660 H 1 UNL1 0.1821 @BOND 1 45 9 1 2 41 7 1 3 37 3 1 4 9 7 ar 5 9 10 ar 6 22 26 2 7 39 5 1 8 33 1 1 9 7 19 ar 10 48 13 1 11 15 29 1 12 3 5 ar 13 3 17 ar 14 46 10 1 15 5 18 ar 16 43 12 1 17 10 8 ar 18 26 12 1 19 26 30 am 20 21 32 2 21 29 17 1 22 29 25 am 23 49 14 1 24 17 2 ar 25 13 12 1 26 13 14 1 27 13 47 1 28 1 25 1 29 1 30 1 30 1 11 1 31 12 42 1 32 35 11 1 33 19 11 1 34 19 6 ar 35 18 32 1 36 18 4 ar 37 32 31 2 38 25 20 2 39 30 16 1 40 14 27 1 41 14 50 1 42 24 28 1 43 24 27 1 44 11 34 1 45 8 6 ar 46 8 44 1 47 27 23 2 48 2 4 ar 49 2 36 1 50 4 38 1 51 6 40 1