@MOLECULE n-[2-(4-azidobenzyl)-3-sulfanylpropanoyl]glycine 20 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -5.3944 0.7514 0.0034 S.3 1 UNL1 0.3335 2 O -0.5427 -0.9014 -0.0006 O.2 1 UNL1 -0.0602 3 O 3.3587 -1.4290 0.0135 O.co2 1 UNL1 -0.7398 4 O 1.2818 -2.2708 -0.0123 O.co2 1 UNL1 -0.6763 5 N -2.3633 -2.1033 -0.0005 N.1 1 UNL1 -0.6637 6 N 3.8329 1.3005 -0.0008 N.2 1 UNL1 -0.4042 7 N 4.6850 0.3493 0.0015 N.2 1 UNL1 0.5108 8 N 5.6455 -0.2339 0.0037 N.2 1 UNL1 -0.0418 9 C -2.6043 0.3596 0.0006 C.2 1 UNL1 -0.4387 10 C -1.9050 1.6440 -0.0007 C.2 1 UNL1 0.1021 11 C -3.9518 0.4924 0.0019 C.1 1 UNL1 0.2255 12 C -0.5221 1.5426 -0.0019 C.2 1 UNL1 -0.3079 13 C -1.8704 -0.8391 -0.0001 C.2 1 UNL1 0.5786 14 C 0.1986 0.2786 -0.0017 C.3 1 UNL1 0.2427 15 C 0.4670 2.5101 -0.0034 C.2 1 UNL1 0.1440 16 C 1.5694 0.0760 -0.0020 C.2 1 UNL1 -0.3707 17 C 1.7081 2.3540 -0.0035 C.2 1 UNL1 -0.2258 18 C -2.5191 -3.3037 -0.0009 C.1 1 UNL1 0.5797 19 C 2.4816 1.1947 -0.0020 C.2 1 UNL1 0.4411 20 C 2.1273 -1.3841 -0.0007 C.2 1 UNL1 0.7710 @BOND 1 4 20 ar 2 17 15 2 3 17 19 1 4 15 12 1 5 19 16 2 6 19 6 1 7 16 14 1 8 16 20 1 9 12 14 1 10 12 10 2 11 14 2 1 12 18 5 3 13 6 7 2 14 10 9 1 15 20 3 ar 16 2 13 1 17 5 13 1 18 13 9 2 19 9 11 1 20 7 8 2 21 11 1 3