@MOLECULE n-{(2r)-2-amino-3-[(4-chlorobenzyl)sulfanyl]propanoyl}-n-[(r)-carboxy(phenyl)methyl]-l-glutamine 60 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.2893 1.1415 0.4216 C.3 2 UNK2 0.0189 2 C 0.2091 -1.3352 -1.1102 C.3 1 UNK1 0.0085 3 C 5.7008 0.3769 -0.0777 C.3 1 UNK1 0.0059 4 C -2.2842 1.3526 -1.0950 C.ar 2 UNK2 -0.1558 5 C -2.8924 1.7971 -2.2654 C.ar 2 UNK2 -0.1410 6 C -2.1512 2.4924 -3.2206 C.ar 2 UNK2 -0.1285 7 C -0.8014 2.7491 -2.9946 C.ar 2 UNK2 -0.1445 8 C -0.1908 2.3049 -1.8224 C.ar 2 UNK2 -0.0971 9 C -4.3500 -2.4654 0.0328 C.ar 1 UNK1 -0.1423 10 C -5.1734 -1.3416 0.0173 C.ar 1 UNK1 -0.1606 11 C -3.6755 -0.2324 1.5902 C.ar 1 UNK1 -0.1589 12 C -2.8591 -1.3605 1.5912 C.ar 1 UNK1 -0.1626 13 C 0.1364 -2.4989 -0.1032 C.3 1 UNK1 -0.3954 14 C -2.3131 -3.6763 0.8382 C.3 1 UNK1 -0.3434 15 C 4.4790 0.4408 0.8600 C.3 1 UNK1 -0.2636 16 C 3.4821 1.4972 0.3763 C.3 1 UNK1 -0.3337 17 H 1.4124 -2.2690 -2.5254 H 1 UNK1 0.2756 18 H -0.1591 -2.0555 -3.0241 H 1 UNK1 0.2737 19 H 5.9922 -0.3069 -2.0126 H 1 UNK1 0.2715 20 H 4.4004 -0.2106 -1.5786 H 1 UNK1 0.2828 21 C -0.9288 1.6026 -0.8706 C.ar 2 UNK2 -0.0766 22 C -3.1923 -2.4773 0.8174 C.ar 1 UNK1 0.0072 23 C -4.8119 -0.2465 0.7901 C.ar 1 UNK1 0.0082 24 O 0.0979 3.4650 1.1550 O.2 2 UNK2 -0.4752 25 O 2.5067 -0.7942 -0.7763 O.2 1 UNK1 -0.5307 26 O 1.8466 1.6404 2.1174 O.2 1 UNK1 -0.4606 27 O 7.1046 -1.6068 -0.3338 O.2 1 UNK1 -0.5112 28 O -0.9499 2.0175 2.5062 O.3 2 UNK2 -0.5500 29 O 6.8534 -0.7126 1.6967 O.3 1 UNK1 -0.5586 30 C -0.3074 2.3570 1.3640 C.2 2 UNK2 0.6396 31 C 1.3614 -0.4509 -0.5854 C.2 1 UNK1 0.6064 32 C 6.6107 -0.7626 0.3653 C.2 1 UNK1 0.5831 33 C 2.1383 1.2825 1.0042 C.2 1 UNK1 0.6288 34 H -0.9344 2.7353 3.1904 H 2 UNK2 0.3631 35 H 7.4553 -1.4286 2.0200 H 1 UNK1 0.3569 36 CL -5.7873 1.1544 0.7281 Cl 1 UNK1 -0.0789 37 N 0.5951 -1.6828 -2.4754 N.3 1 UNK1 -0.6396 38 N 5.3114 0.2235 -1.4880 N.3 1 UNK1 -0.6433 39 S -1.1653 -3.6836 -0.5937 S.3 1 UNK1 0.0073 40 N 1.0953 0.6661 0.2191 N.am 1 UNK1 -0.6028 41 H -0.8921 0.3135 0.8978 H 2 UNK2 0.1762 42 H -2.8765 0.8210 -0.3552 H 2 UNK2 0.1585 43 H -3.9513 1.6094 -2.4311 H 2 UNK2 0.1521 44 H -2.6264 2.8340 -4.1384 H 2 UNK2 0.1477 45 H -0.2172 3.2933 -3.7341 H 2 UNK2 0.1525 46 H 0.8659 2.5139 -1.6502 H 2 UNK2 0.1635 47 H -0.7701 -0.7886 -1.1605 H 1 UNK1 0.1807 48 H 1.1058 -3.0394 -0.0612 H 1 UNK1 0.1845 49 H -0.0370 -2.1190 0.9209 H 1 UNK1 0.1693 50 H -1.7498 -3.7625 1.7889 H 1 UNK1 0.1714 51 H -2.8956 -4.6201 0.7570 H 1 UNK1 0.1793 52 H -4.6098 -3.3344 -0.5714 H 1 UNK1 0.1619 53 H -6.0743 -1.3305 -0.5960 H 1 UNK1 0.1717 54 H -3.4170 0.6388 2.1990 H 1 UNK1 0.1866 55 H -1.9592 -1.3693 2.2041 H 1 UNK1 0.1621 56 H 6.2972 1.3330 -0.0114 H 1 UNK1 0.1775 57 H 3.9946 -0.5570 0.9145 H 1 UNK1 0.1671 58 H 4.8122 0.6659 1.8944 H 1 UNK1 0.1685 59 H 3.8413 2.5156 0.6521 H 1 UNK1 0.1810 60 H 3.4085 1.5071 -0.7374 H 1 UNK1 0.2050 @BOND 1 44 6 1 2 45 7 1 3 6 7 ar 4 6 5 ar 5 18 37 1 6 7 8 ar 7 17 37 1 8 37 2 1 9 43 5 1 10 5 4 ar 11 19 38 1 12 8 46 1 13 8 21 ar 14 20 38 1 15 38 3 1 16 47 2 1 17 2 31 1 18 2 13 1 19 4 21 ar 20 4 42 1 21 21 1 1 22 25 31 2 23 60 16 1 24 53 10 1 25 39 13 1 26 39 14 1 27 31 40 am 28 52 9 1 29 27 32 2 30 13 48 1 31 13 49 1 32 3 56 1 33 3 32 1 34 3 15 1 35 10 9 ar 36 10 23 ar 37 9 22 ar 38 40 1 1 39 40 33 am 40 32 29 1 41 16 59 1 42 16 15 1 43 16 33 1 44 1 41 1 45 1 30 1 46 36 23 1 47 51 14 1 48 23 11 ar 49 22 14 1 50 22 12 ar 51 14 50 1 52 15 57 1 53 15 58 1 54 33 26 2 55 24 30 2 56 30 28 1 57 11 12 ar 58 11 54 1 59 12 55 1 60 29 35 1 61 28 34 1