@MOLECULE l-gamma-glutamyl-s-{(4r)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-l-cysteinylglycine 40 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 5.9708 -3.3118 -0.9219 C.2 1 UNL1 0.5085 2 N 4.7526 -4.8791 -0.4808 N.4 1 UNL1 -0.0013 3 S -3.4679 2.9017 0.2773 S.3 1 UNL1 1.1200 4 C 0.4392 0.5338 1.8838 C.3 1 UNL1 0.5235 5 N 1.1542 -0.5102 1.3178 N.am 1 UNL1 -0.4097 6 O -0.5738 0.8596 1.0992 O.2 1 UNL1 -0.1713 7 C 4.0910 1.4815 -0.7359 C.1 1 UNL1 0.6866 8 N 0.6381 1.1924 3.0397 N.1 1 UNL1 -0.5965 9 C -4.0224 -1.1955 -0.3697 C.2 1 UNL1 0.3876 10 C -3.3240 0.1169 -0.3558 C.3 1 UNL1 -0.2875 11 O 6.7361 -2.4809 -1.2286 O.2 1 UNL1 -0.2850 12 O 5.9924 -4.7460 -1.1610 O.3 1 UNL1 -0.2166 13 O 3.7293 0.6754 0.0263 O.2 1 UNL1 -0.3215 14 O 4.4554 2.3125 -1.4741 O.2 1 UNL1 -0.3640 15 C 4.6250 -3.6017 -0.2061 C.3 1 UNL1 -0.0136 16 N -3.5030 -2.3508 -0.1976 N.2 1 UNL1 -0.7723 17 C 0.5178 -0.9335 0.1125 C.2 1 UNL1 0.1151 18 O -2.1720 -2.7779 0.1542 O.2 1 UNL1 0.8029 19 C 0.8212 1.6896 4.1139 C.1 1 UNL1 0.5130 20 N -1.5478 -2.5594 1.0855 N.3 1 UNL1 -0.4452 21 O -5.8164 -2.9251 -1.9286 O.2 1 UNL1 -0.3774 22 N -6.2974 -2.2311 -1.0503 N.pl3 1 UNL1 0.6832 23 O -7.4390 -2.3703 -0.6242 O.2 1 UNL1 -0.4424 24 O 5.0485 5.1069 -1.7470 O.3 1 UNL1 -0.1565 25 C 3.7420 -2.7813 0.4713 C.1 1 UNL1 0.0438 26 C -0.5531 -0.0840 -0.0206 C.2 1 UNL1 -0.3168 27 C 2.3075 -1.1047 1.9114 C.2 1 UNL1 0.6554 28 C 3.9859 4.8423 -1.3967 C.1 1 UNL1 0.6622 29 O 2.6278 -0.7695 3.0255 O.2 1 UNL1 -0.4034 30 C 2.7801 4.5494 -1.0034 C.1 1 UNL1 -0.6154 31 C 1.6073 4.2227 -0.6790 C.1 1 UNL1 0.5796 32 C 0.3985 3.8677 -0.3713 C.1 1 UNL1 -0.5288 33 C -0.7940 3.5226 -0.1382 C.1 1 UNL1 0.5367 34 C -2.0354 3.2197 0.0832 C.1 1 UNL1 -0.6916 35 C -3.9750 1.2946 0.0293 C.2 1 UNL1 -0.1453 36 C -5.3209 1.1069 0.2054 C.2 1 UNL1 -0.2962 37 C -5.9473 0.0446 -0.0756 C.2 1 UNL1 0.1750 38 C -5.5326 -1.1527 -0.5233 C.3 1 UNL1 -0.2008 39 C 3.0293 -2.0277 1.1018 C.1 1 UNL1 -0.0611 40 S -1.7689 0.2456 -1.1417 S.3 1 UNL1 0.1269 @BOND 1 21 22 2 2 24 28 1 3 14 7 2 4 28 30 3 5 11 1 2 6 12 1 1 7 12 2 1 8 40 10 1 9 40 26 1 10 22 23 2 11 22 38 1 12 30 31 1 13 1 15 1 14 7 13 2 15 31 32 3 16 38 9 1 17 38 37 1 18 2 15 1 19 32 33 1 20 9 10 1 21 9 16 2 22 10 35 1 23 15 25 1 24 16 18 1 25 33 34 3 26 37 36 2 27 26 17 2 28 26 6 1 29 35 36 1 30 35 3 2 31 34 3 1 32 17 5 1 33 18 20 1 34 25 39 3 35 6 4 1 36 39 27 1 37 5 4 1 38 5 27 am 39 4 8 1 40 27 29 2 41 8 19 3