@MOLECULE l-gamma-glutamyl-s-(4-nitrobenzyl)-l-cysteinylglycine 52 52 0 0 0 SMALL USER_CHARGES @ATOM 1 SG -1.3433 -1.1014 0.6872 S.3 1 UNL11111111 0.0167 2 O -0.1892 2.5456 -1.8299 O.2 1 UNL11111111 -0.5394 3 O -4.0081 1.4834 0.5864 O.2 1 UNL11111111 -0.5071 4 O 3.3502 1.9470 -0.8921 O.3 1 UNL11111111 -0.5726 5 OXT 3.7179 3.4868 0.6818 O.2 1 UNL11111111 -0.4710 6 O -4.9660 -1.8887 0.4506 O.3 1 UNL11111111 -0.5479 7 OXT -7.1630 -1.5682 0.6869 O.2 1 UNL11111111 -0.4917 8 O 5.8186 -1.9469 0.5042 O.2 1 UNL11111111 -0.3975 9 O 5.4629 -1.4835 -1.5675 O.2 1 UNL11111111 -0.3901 10 N -1.4839 1.9550 -0.0926 N.am 1 UNL11111111 -0.6078 11 N -4.5036 0.1160 -1.1508 N.am 1 UNL11111111 -0.5600 12 N 2.4291 1.0145 2.0549 N.3 1 UNL11111111 -0.6310 13 N 5.0775 -1.7968 -0.4538 N.pl3 1 UNL11111111 0.6255 14 CA -2.1933 0.9911 -0.9294 C.3 1 UNL11111111 0.0226 15 C 0.9323 2.9013 1.4400 C.3 1 UNL11111111 -0.2702 16 C 0.2873 3.6337 0.2627 C.3 1 UNL11111111 -0.3618 17 CB -1.4386 -0.3445 -0.9838 C.3 1 UNL11111111 -0.3696 18 CA 1.9084 1.8220 0.9355 C.3 1 UNL11111111 -0.0217 19 C -0.4581 2.6928 -0.6548 C.2 1 UNL11111111 0.5920 20 C -3.6237 0.8605 -0.3794 C.2 1 ACE11111111 0.5550 21 C -0.5106 -2.7017 0.3330 C.3 1 UNL11111111 -0.3535 22 C 0.9416 -2.4690 0.1268 C.ar 1 UNL11111111 0.0725 23 C 3.0969 2.5344 0.3057 C.2 1 UNL11111111 0.6273 24 CA -5.8788 -0.0236 -0.6894 C.3 1 UNL11111111 -0.1374 25 C 1.8310 -2.5865 1.2022 C.ar 1 UNL11111111 -0.2005 26 C 1.4228 -2.1244 -1.1403 C.ar 1 UNL11111111 -0.2086 27 C 3.1890 -2.3673 1.0145 C.ar 1 UNL11111111 -0.0842 28 C 2.7776 -1.8791 -1.3365 C.ar 1 UNL11111111 -0.0545 29 C 3.6522 -2.0155 -0.2559 C.ar 1 UNL11111111 -0.0955 30 C -6.1146 -1.2111 0.2219 C.2 1 UNL11111111 0.6045 31 HA -2.2518 1.4050 -1.9901 H 1 UNL11111111 0.1983 32 H 1.4830 3.6249 2.0833 H 1 UNL11111111 0.1844 33 H 0.1661 2.4516 2.0980 H 1 UNL11111111 0.1522 34 H -0.3856 4.4386 0.6208 H 1 UNL11111111 0.1754 35 H 1.0697 4.1579 -0.3363 H 1 UNL11111111 0.1908 36 HB1 -1.9106 -1.0419 -1.6963 H 1 UNL11111111 0.1566 37 HB2 -0.4107 -0.1499 -1.3657 H 1 UNL11111111 0.1910 38 H -1.8195 2.0831 0.8521 H 1 UNL11111111 0.3401 39 HA 1.4033 1.1866 0.1547 H 1 UNL11111111 0.1554 40 H -0.9860 -3.2067 -0.5291 H 1 UNL11111111 0.1723 41 H -0.7154 -3.3597 1.2046 H 1 UNL11111111 0.1832 42 H -4.1757 -0.5968 -1.7826 H 1 UNL11111111 0.3131 43 H1 1.6815 0.6640 2.6322 H 1 UNL11111111 0.2603 44 H2 2.9885 0.2438 1.7200 H 1 UNL11111111 0.2590 45 HA1 -6.5536 -0.1089 -1.5793 H 1 UNL11111111 0.1805 46 HA2 -6.1932 0.9094 -0.1395 H 1 UNL11111111 0.2112 47 H 1.4594 -2.8626 2.1889 H 1 UNL11111111 0.1679 48 H 0.7417 -2.0491 -1.9870 H 1 UNL11111111 0.1649 49 H 3.8934 -2.4778 1.8469 H 1 UNL11111111 0.1889 50 H 3.1563 -1.5879 -2.3241 H 1 UNL11111111 0.1929 51 H 4.0478 2.4023 -1.4220 H 1 UNL11111111 0.3594 52 H -5.0605 -2.6285 1.1011 H 1 UNL11111111 0.3595 @BOND 1 50 28 1 2 31 14 1 3 48 26 1 4 2 19 2 5 42 11 1 6 36 17 1 7 45 24 1 8 9 13 2 9 51 4 1 10 37 17 1 11 28 26 ar 12 28 29 ar 13 11 24 1 14 11 20 am 15 26 22 ar 16 17 14 1 17 17 1 1 18 14 20 1 19 14 10 1 20 4 23 1 21 24 46 1 22 24 30 1 23 19 10 am 24 19 16 1 25 40 21 1 26 13 29 1 27 13 8 2 28 20 3 2 29 35 16 1 30 29 27 ar 31 10 38 1 32 22 21 1 33 22 25 ar 34 39 18 1 35 30 6 1 36 30 7 2 37 16 34 1 38 16 15 1 39 23 5 2 40 23 18 1 41 21 1 1 42 21 41 1 43 6 52 1 44 18 15 1 45 18 12 1 46 27 25 ar 47 27 49 1 48 25 47 1 49 15 32 1 50 15 33 1 51 44 12 1 52 12 43 1