@MOLECULE s-aminoethyl-l-cysteine 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 S1 -0.7885 0.1550 -0.5712 S.3 1 <1> -0.0192 2 O1 2.5147 1.5424 -0.6861 O.3 1 <1> -0.5394 3 O2 2.3764 0.8132 1.4234 O.2 1 <1> -0.5035 4 N1 2.8527 -1.6924 -0.0578 N.3 1 <1> -0.6368 5 N2 -4.7079 -0.0153 0.4963 N.3 1 <1> -0.6490 6 C1 1.8276 -0.7024 -0.4219 C.3 1 <1> 0.0058 7 C2 0.4200 -1.0670 0.0737 C.3 1 <1> -0.3934 8 C3 -2.3108 -0.3637 0.3140 C.3 1 <1> -0.3258 9 C4 -3.4956 0.4588 -0.2118 C.3 1 <1> -0.0880 10 C5 2.2591 0.5988 0.2474 C.2 1 <1> 0.6357 11 H1 1.8510 -0.5865 -1.5442 H 1 <1> 0.1897 12 H2 0.1433 -2.0800 -0.2680 H 1 <1> 0.1623 13 H3 0.3875 -1.0818 1.1808 H 1 <1> 0.1756 14 H4 -2.4909 -1.4432 0.1730 H 1 <1> 0.1539 15 H5 -2.2009 -0.2033 1.4050 H 1 <1> 0.1764 16 H6 -3.3580 1.5397 0.0238 H 1 <1> 0.1508 17 H7 -3.5877 0.3728 -1.3170 H 1 <1> 0.1198 18 H8 2.7097 -2.5786 -0.5116 H 1 <1> 0.2626 19 H9 2.9327 -1.8242 0.9399 H 1 <1> 0.2678 20 H10 -4.9971 -0.9262 0.1832 H 1 <1> 0.2477 21 H11 -5.4765 0.6260 0.3976 H 1 <1> 0.2529 22 H12 2.7973 2.4116 -0.3050 H 1 <1> 0.3538 @BOND 1 11 6 1 2 17 9 1 3 2 22 1 4 2 10 1 5 1 7 1 6 1 8 1 7 18 4 1 8 6 4 1 9 6 7 1 10 6 10 1 11 12 7 1 12 9 16 1 13 9 8 1 14 9 5 1 15 4 19 1 16 7 13 1 17 14 8 1 18 20 5 1 19 10 3 2 20 8 15 1 21 21 5 1