@MOLECULE l-gamma-glutamyl-s-[2-(4-nitrophenyl)-2-oxoethyl]-l-cysteinylglycine 54 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7682 -3.0120 1.5459 O.2 1 UNK1111 -0.5264 2 C -2.1411 -2.5835 0.4755 C.2 1 UNK1111 0.5454 3 C -1.5905 -1.2696 -0.1299 C.3 1 UNK1111 0.0290 4 N -2.2664 -0.1554 0.5223 N.am 1 UNK1111 -0.6180 5 C -3.3635 0.4363 -0.0882 C.2 1 UNK1111 0.6045 6 C -3.9222 1.6323 0.6370 C.3 1 UNK1111 -0.3488 7 C -5.1260 2.1991 -0.1172 C.3 1 UNK1111 -0.2551 8 C -5.7734 3.3302 0.7042 C.3 1 UNK1111 -0.0070 9 C -6.8882 3.9589 -0.1261 C.2 1 UNK1111 0.5745 10 O -8.0706 3.9029 0.0813 O.2 1 UNK1111 -0.5081 11 O -6.3795 4.6525 -1.1694 O.3 1 UNK1111 -0.5530 12 O -3.7887 -0.0138 -1.1320 O.2 1 UNK1111 -0.5466 13 C -0.0851 -1.2697 0.1447 C.3 1 UNK1111 -0.3770 14 S 0.6582 0.2664 -0.5341 S.3 1 UNK1111 0.0875 15 C 2.4299 -0.1111 -0.2228 C.3 1 UNK1111 -0.4612 16 C 3.2762 1.0954 -0.5063 C.2 1 UNK1111 0.4567 17 C 4.7464 0.9802 -0.2595 C.ar 1 UNK1111 -0.1135 18 C 5.5387 2.0793 -0.6029 C.ar 1 UNK1111 -0.1012 19 C 6.9139 2.0466 -0.3909 C.ar 1 UNK1111 -0.1081 20 C 7.4799 0.8991 0.1673 C.ar 1 UNK1111 -0.0441 21 N 8.9209 0.8555 0.3967 N.pl3 1 UNK1111 0.6122 22 O 9.3932 -0.1557 0.8890 O.2 1 UNK1111 -0.3900 23 O 9.5808 1.8325 0.0849 O.2 1 UNK1111 -0.3858 24 C 6.7017 -0.2083 0.5120 C.ar 1 UNK1111 -0.1053 25 C 5.3277 -0.1613 0.2941 C.ar 1 UNK1111 -0.1333 26 O 2.8209 2.1311 -0.9229 O.2 1 UNK1111 -0.3989 27 N -3.0798 -3.2449 -0.2844 N.am 2 GLY2222 -0.5676 28 CA -3.5000 -4.5779 0.1142 C.3 2 GLY2222 -0.1293 29 C -2.5142 -5.6069 -0.4080 C.2 2 GLY2222 0.6166 30 O -2.8542 -6.8307 0.0706 O.3 2 GLY2222 -0.5655 31 OXT -1.5679 -5.4535 -1.1291 O.2 2 GLY2222 -0.4879 32 N -6.2889 2.8125 1.9779 N.3 1 UNK1111 -0.6270 33 H -1.7943 -1.2323 -1.2414 H 1 UNK1111 0.1921 34 H -1.9148 0.1401 1.4184 H 1 UNK1111 0.3242 35 H -4.2258 1.3555 1.6739 H 1 UNK1111 0.1932 36 H -3.1379 2.4103 0.7537 H 1 UNK1111 0.1745 37 H -4.8128 2.5790 -1.1136 H 1 UNK1111 0.1734 38 H -5.8567 1.3922 -0.3315 H 1 UNK1111 0.1655 39 H -5.0050 4.1214 0.9331 H 1 UNK1111 0.1783 40 H -7.0658 5.0824 -1.7401 H 1 UNK1111 0.3594 41 H 0.1156 -1.3553 1.2321 H 1 UNK1111 0.1801 42 H 0.3783 -2.1634 -0.3187 H 1 UNK1111 0.1770 43 H 2.5614 -0.4366 0.8282 H 1 UNK1111 0.1832 44 H 2.7468 -0.9580 -0.8660 H 1 UNK1111 0.1890 45 H 5.0703 2.9695 -1.0393 H 1 UNK1111 0.1881 46 H 7.5414 2.9047 -0.6552 H 1 UNK1111 0.1924 47 H 7.1678 -1.0985 0.9476 H 1 UNK1111 0.1902 48 H 4.7207 -1.0267 0.5620 H 1 UNK1111 0.1638 49 H -3.4080 -2.8790 -1.1661 H 2 GLY2222 0.3331 50 HA1 -3.5476 -4.6564 1.2363 H 2 GLY2222 0.2066 51 HA2 -4.5265 -4.8004 -0.2625 H 2 GLY2222 0.1806 52 H -2.2345 -7.5531 -0.2016 H 2 GLY2222 0.3606 53 H -6.7280 3.5315 2.5341 H 1 UNK1111 0.2626 54 H -6.9493 2.0592 1.8459 H 1 UNK1111 0.2643 @BOND 1 2 1 2 2 3 2 1 3 3 33 1 4 4 5 am 5 4 3 1 6 4 34 1 7 5 12 2 8 6 7 1 9 6 5 1 10 6 35 1 11 6 36 1 12 7 37 1 13 7 38 1 14 8 9 1 15 8 7 1 16 8 39 1 17 9 11 1 18 10 9 2 19 11 40 1 20 13 3 1 21 13 41 1 22 13 42 1 23 14 15 1 24 14 13 1 25 15 43 1 26 15 44 1 27 16 15 1 28 16 17 1 29 17 18 ar 30 18 19 ar 31 18 45 1 32 19 46 1 33 20 21 1 34 20 19 ar 35 21 23 2 36 22 21 2 37 24 20 ar 38 24 47 1 39 25 24 ar 40 25 17 ar 41 25 48 1 42 26 16 2 43 27 2 am 44 27 28 1 45 27 49 1 46 28 50 1 47 28 51 1 48 29 30 1 49 29 28 1 50 30 52 1 51 31 29 2 52 32 8 1 53 32 53 1 54 32 54 1