@MOLECULE (2r)-2-{3-[(diaminomethylene)amino]phenyl}-3-sulfanylpropanoic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.4609 -1.8407 1.1954 S.3 1 UNL11 -0.1896 2 C -1.9768 -0.7771 1.3405 C.3 1 UNL11 -0.3039 3 C -1.4676 -0.2984 -0.0209 C.3 1 UNL11 -0.1925 4 C -0.2333 0.5418 0.1938 C.ar 1 UNL11 0.0530 5 C 1.0135 -0.0286 -0.0459 C.ar 1 UNL11 -0.2708 6 C 2.1732 0.7217 0.1945 C.ar 1 UNL11 0.2547 7 C -0.3367 1.8554 0.6528 C.ar 1 UNL11 -0.2344 8 C 0.8187 2.6062 0.8603 C.ar 1 UNL11 -0.0616 9 C 2.0738 2.0541 0.6363 C.ar 1 UNL11 -0.2694 10 N 3.4615 0.1904 0.0080 N.pl3 1 UNL11 -0.6268 11 C 3.7412 -1.1919 -0.2207 C.cat 1 UNL11 0.5705 12 N 4.5850 -1.6501 -1.0817 N.pl3 1 UNL11 -0.6670 13 N 3.0370 -2.0849 0.5980 N.pl3 1 UNL11 -0.6248 14 C -2.5219 0.5272 -0.7169 C.2 1 UNL11 0.6443 15 O -3.3864 1.2075 -0.2278 O.2 1 UNL11 -0.5249 16 O -2.3930 0.4172 -2.0593 O.3 1 UNL11 -0.5406 17 H -4.3967 -0.8958 1.0139 H 1 UNL11 0.1753 18 H -1.1946 -1.3790 1.8474 H 1 UNL11 0.1768 19 H -2.1833 0.0840 2.0069 H 1 UNL11 0.1747 20 H -1.2166 -1.1834 -0.6750 H 1 UNL11 0.2020 21 H 1.0872 -1.0468 -0.4305 H 1 UNL11 0.1881 22 H -1.3133 2.2987 0.8453 H 1 UNL11 0.1717 23 H 0.7368 3.6375 1.2065 H 1 UNL11 0.1533 24 H 2.9686 2.6442 0.8114 H 1 UNL11 0.1607 25 H 4.2007 0.8448 -0.2234 H 1 UNL11 0.3207 26 H 5.0130 -1.0721 -1.7769 H 1 UNL11 0.2906 27 H 3.3484 -3.0445 0.5644 H 1 UNL11 0.3139 28 H 2.7564 -1.7612 1.5052 H 1 UNL11 0.2999 29 H -3.0484 0.9578 -2.5686 H 1 UNL11 0.3559 @BOND 1 1 2 1 2 1 17 1 3 2 3 1 4 2 18 1 5 2 19 1 6 3 4 1 7 3 14 1 8 3 20 1 9 4 5 ar 10 4 7 ar 11 5 6 ar 12 5 21 1 13 6 9 ar 14 6 10 1 15 7 8 ar 16 7 22 1 17 8 9 ar 18 8 23 1 19 9 24 1 20 10 11 1 21 10 25 1 22 11 12 2 23 11 13 1 24 12 26 1 25 13 27 1 26 13 28 1 27 14 15 2 28 14 16 1 29 16 29 1