@MOLECULE n-[(4s)-4-ammonio-4-carboxybutanoyl]-s-hexyl-l-cysteinylglycine 26 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 2.0367 0.5551 0.2373 S.3 1 UNL1 1.2502 2 O -1.3143 1.6426 -1.8865 O.2 1 UNL1 -0.4536 3 O -0.5711 0.7426 3.3902 O.2 1 UNL1 -0.3831 4 O -4.7819 -4.8666 1.5694 O.2 1 UNL1 -0.3087 5 O -3.4267 -3.3778 0.3841 O.2 1 UNL1 -0.3534 6 O -1.1353 4.2991 -2.5896 O.2 2 UNL2 -0.3155 7 O 0.5073 3.6405 -1.0643 O.2 2 UNL2 -0.3754 8 N -1.6579 1.1421 0.3232 N.am 1 UNL1 -0.5034 9 N -4.9996 -2.9975 -2.2107 N.1 1 UNL1 -0.1836 10 N -1.1090 2.8404 2.7204 N.am 1 UNL1 -0.6593 11 C -0.5772 1.1437 1.0186 C.2 1 UNL1 0.3357 12 C 5.5388 -1.3964 -0.2087 C.1 1 UNL1 -0.6455 13 C 4.4154 -0.7921 -0.0697 C.1 1 UNL1 0.5963 14 C -3.4347 -1.0859 -1.6521 C.1 1 UNL1 0.0027 15 C 6.6561 -1.9941 -0.3348 C.1 1 UNL1 0.6118 16 C -4.2821 -2.1217 -1.9605 C.1 1 UNL1 0.1585 17 C -2.6825 -0.1757 -1.3730 C.1 1 UNL1 -0.0629 18 C 0.7261 0.8050 0.6565 C.3 1 UNL1 -0.6064 19 C 3.3058 -0.1934 0.0773 C.1 1 UNL1 -0.7980 20 C -1.7977 0.9083 -1.0527 C.2 1 UNL1 0.6341 21 C 7.7841 -2.5934 -0.4564 C.1 1 UNL1 -0.8046 22 C -0.7538 1.5190 2.4961 C.2 1 UNL1 0.6293 23 C -4.1049 -4.1245 0.9762 C.1 1 UNL1 0.6621 24 C 8.9123 -3.1931 -0.5739 C.3 1 UNL1 0.4575 25 C -1.4757 3.9539 2.9443 C.1 1 UNL1 0.4285 26 C -0.3269 3.9388 -1.8301 C.1 2 UNL2 0.6867 @BOND 1 6 26 2 2 9 16 3 3 16 14 1 4 2 20 2 5 26 7 2 6 14 17 3 7 17 20 1 8 20 8 1 9 24 21 1 10 21 15 3 11 15 12 1 12 12 13 3 13 13 19 1 14 19 1 3 15 1 18 1 16 8 11 2 17 5 23 2 18 18 11 1 19 23 4 2 20 11 22 1 21 22 10 am 22 22 3 2 23 10 25 3