@MOLECULE s-(2-chloro-4-nitrophenyl)-l-cysteinyl-n-l-gamma-glutamylglycine 49 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C1 -0.0509 -2.5962 0.1590 C.3 1 <1> -0.0018 2 C2 6.4285 1.3071 -0.5745 C.3 1 <1> -0.0079 3 C3 -5.7315 0.6781 -0.2273 C.ar 1 <1> -0.0871 4 C4 -3.1213 0.7312 0.7970 C.ar 1 <1> -0.1951 5 C5 -3.9286 1.8606 0.9004 C.ar 1 <1> -0.0634 6 C6 -1.0142 -1.5417 0.7128 C.3 1 <1> -0.3733 7 C7 1.6953 -0.8086 -1.3834 C.3 1 <1> -0.1533 8 C8 4.1844 0.1498 -0.3935 C.3 1 <1> -0.3554 9 C9 5.5475 0.3632 0.2686 C.3 1 <1> -0.3094 10 H1 0.1688 -4.6531 0.2926 H 1 <1> 0.2620 11 H2 -0.4097 -3.9741 1.6712 H 1 <1> 0.2741 12 H3 7.6060 0.0520 -1.7440 H 1 <1> 0.2721 13 H4 6.1363 0.3950 -2.4093 H 1 <1> 0.2543 14 C10 -3.5974 -0.4320 0.1863 C.ar 1 <1> -0.0565 15 C11 -4.9010 -0.4276 -0.3237 C.ar 1 <1> -0.0436 16 C12 -5.2298 1.8259 0.3937 C.ar 1 <1> -0.0957 17 O1 1.8091 -2.7497 1.6348 O.2 1 <1> -0.4098 18 O2 3.6448 -1.0240 1.6124 O.2 1 <1> -0.3845 19 O3 -5.6038 4.0060 1.0083 O.2 1 <1> -0.3923 20 O4 0.7646 1.1779 -0.2765 O.2 1 <1> -0.4730 21 O5 8.6703 0.9638 0.3587 O.2 1 <1> -0.4895 22 O6 0.7868 1.0226 -2.5059 O.3 1 <1> -0.5560 23 O7 7.4881 2.7715 0.9342 O.3 1 <1> -0.5544 24 C13 1.3727 -2.2203 0.6481 C.2 1 <1> 0.5068 25 C14 3.3501 -0.7589 0.4821 C.2 1 <1> 0.5808 26 C15 1.0433 0.5547 -1.2620 C.2 1 <1> 0.6020 27 C16 7.6683 1.6157 0.2518 C.2 1 <1> 0.6227 28 H5 0.3361 1.9076 -2.5204 H 1 <1> 0.3692 29 H6 8.2580 3.0246 1.5020 H 1 <1> 0.3592 30 Cl1 -5.5472 -1.8022 -1.1010 Cl 1 <1> -0.0363 31 N1 -0.4223 -3.9230 0.6600 N.3 1 <1> -0.6127 32 N2 6.8929 0.7597 -1.8589 N.3 1 <1> -0.6382 33 O8 -7.2269 2.9219 0.0987 O.2 1 <1> -0.3918 34 N3 -6.0807 2.9998 0.5097 N.pl3 1 <1> 0.6270 35 S1 -2.6804 -1.9280 0.0467 S.3 1 <1> 0.1662 36 N4 2.1566 -1.3049 -0.0937 N.am 1 <1> -0.5734 37 H7 -0.0863 -2.6398 -0.9635 H 1 <1> 0.1626 38 H8 -6.7566 0.6638 -0.6196 H 1 <1> 0.2048 39 H9 -2.1116 0.7823 1.2119 H 1 <1> 0.1768 40 H10 -1.0363 -1.5710 1.8220 H 1 <1> 0.1862 41 H11 -0.6879 -0.5197 0.4384 H 1 <1> 0.1773 42 H12 -3.5492 2.7709 1.3814 H 1 <1> 0.1935 43 H13 0.9724 -1.5172 -1.8671 H 1 <1> 0.1923 44 H14 2.5379 -0.7576 -2.1201 H 1 <1> 0.1873 45 H15 3.6619 1.1244 -0.5167 H 1 <1> 0.1796 46 H16 4.3150 -0.2782 -1.4065 H 1 <1> 0.1583 47 H17 6.0571 -0.6088 0.4324 H 1 <1> 0.1718 48 H18 5.4079 0.7835 1.2907 H 1 <1> 0.1852 49 H19 5.8722 2.2617 -0.7964 H 1 <1> 0.1823 @BOND 1 28 22 1 2 22 26 1 3 13 32 1 4 44 7 1 5 43 7 1 6 32 12 1 7 32 2 1 8 46 8 1 9 7 26 1 10 7 36 1 11 26 20 2 12 30 15 1 13 37 1 1 14 49 2 1 15 38 3 1 16 2 27 1 17 2 9 1 18 45 8 1 19 8 9 1 20 8 25 1 21 15 3 ar 22 15 14 ar 23 3 16 ar 24 36 25 am 25 36 24 am 26 35 14 1 27 35 6 1 28 33 34 2 29 1 24 1 30 1 31 1 31 1 6 1 32 14 4 ar 33 27 21 2 34 27 23 1 35 9 47 1 36 9 48 1 37 10 31 1 38 16 34 1 39 16 5 ar 40 41 6 1 41 25 18 2 42 34 19 2 43 24 17 2 44 31 11 1 45 6 40 1 46 4 5 ar 47 4 39 1 48 5 42 1 49 23 29 1