@MOLECULE n-[2-(methylsulfanyl)propanoyl]glycine 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1118 -1.0949 -0.5384 S.3 1 UNL1111111111 0.0415 2 O -0.4037 1.8495 -0.7851 O.2 1 UNL1111111111 -0.4990 3 O 2.2548 -1.2796 0.3366 O.3 1 UNL1111111111 -0.5821 4 O 3.7230 0.0113 -0.7326 O.2 1 UNL1111111111 -0.4800 5 N 0.5505 0.6471 0.8716 N.am 1 UNL1111111111 -0.5971 6 C -1.8674 0.4157 0.4938 C.3 1 UNL1111111111 -0.2422 7 C -0.5423 1.0310 0.0959 C.2 1 UNL1111111111 0.5769 8 C -2.9904 1.3963 0.1962 C.3 1 UNL1111111111 -0.4274 9 C 1.8856 1.0654 0.4712 C.3 1 UNL1111111111 -0.1352 10 C -1.0751 -2.3241 0.3089 C.3 1 UNL1111111111 -0.5167 11 C 2.7288 -0.0694 -0.0658 C.2 1 UNL1111111111 0.6113 12 H -1.8868 0.1396 1.5728 H 1 UNL1111111111 0.1648 13 H -2.8871 2.3072 0.8044 H 1 UNL1111111111 0.1578 14 H -2.9802 1.7332 -0.8547 H 1 UNL1111111111 0.1787 15 H -3.9834 0.9769 0.4041 H 1 UNL1111111111 0.1587 16 H 0.5018 -0.1268 1.5168 H 1 UNL1111111111 0.3172 17 H 2.4152 1.5232 1.3460 H 1 UNL1111111111 0.1783 18 H 1.8247 1.8730 -0.3145 H 1 UNL1111111111 0.2164 19 H -0.0068 -2.0804 0.2494 H 1 UNL1111111111 0.1750 20 H -1.2191 -3.2882 -0.1993 H 1 UNL1111111111 0.1799 21 H -1.3514 -2.4593 1.3579 H 1 UNL1111111111 0.1597 22 H 2.7888 -2.0419 -0.0006 H 1 UNL1111111111 0.3635 @BOND 1 1 6 1 2 1 10 1 3 2 7 2 4 3 11 1 5 3 22 1 6 4 11 2 7 5 7 am 8 5 9 1 9 5 16 1 10 6 7 1 11 6 8 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 11 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1