@MOLECULE 3-{[2-(4-azidophenyl)-2-oxoethyl]sulfanyl}-4-(trimethylammonio)butanoate 23 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.0664 1.4068 0.1127 S.3 1 UNL1 0.8424 2 O -4.9641 -4.5256 0.1891 O.2 1 UNL1 -0.3018 3 O -3.8033 -2.5248 0.5115 O.2 1 UNL1 -0.3803 4 O 1.5252 1.6789 2.6632 O.2 1 UNL1 -0.4324 5 N -6.3622 2.0591 -1.3593 N.1 1 UNL1 -0.5982 6 N 6.0476 -1.1164 -1.2349 N.2 1 UNL1 -0.3881 7 N 7.2110 -0.6339 -1.2136 N.2 1 UNL1 0.4365 8 N 8.3086 -0.3928 -1.3388 N.2 1 UNL1 -0.1139 9 C -3.5047 0.4174 -0.1397 C.1 1 UNL1 0.1155 10 C -2.2387 0.0772 0.2889 C.2 1 UNL1 -0.7799 11 C -5.9728 0.8578 -0.8795 C.3 1 UNL1 0.3561 12 C -4.6336 0.7059 -0.5095 C.1 1 UNL1 -0.3237 13 C -6.8427 3.0665 -1.7929 C.1 1 UNL1 0.3636 14 C -1.8554 -1.0917 0.7889 C.2 1 UNL1 0.5796 15 C 0.1793 1.2934 0.8196 C.3 1 UNL1 -0.5625 16 C -4.3863 -3.5262 0.3483 C.1 1 UNL1 0.6864 17 C 1.3845 1.2456 1.5386 C.2 1 UNL1 0.5454 18 C 2.5365 0.6556 0.8235 C.ar 1 UNL1 -0.1105 19 C 2.6459 -0.4706 0.0076 C.ar 1 UNL1 -0.0026 20 C 3.8651 1.0817 0.8132 C.ar 1 UNL1 0.1518 21 C 3.6736 -0.9493 -0.5629 C.ar 1 UNL1 -0.1042 22 C 4.9089 0.6357 0.2424 C.ar 1 UNL1 -0.2876 23 C 5.0024 -0.5006 -0.5663 C.ar 1 UNL1 0.3084 @BOND 1 13 5 3 2 5 11 1 3 8 7 2 4 6 7 2 5 6 23 1 6 11 12 1 7 23 21 ar 8 23 22 ar 9 21 19 ar 10 12 9 3 11 9 10 1 12 19 18 ar 13 1 10 1 14 1 15 1 15 2 16 2 16 22 20 ar 17 10 14 2 18 16 3 2 19 20 18 ar 20 15 17 1 21 18 17 1 22 17 4 2