@MOLECULE 2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1905 -1.0202 0.2355 O.3 1 UNL11111111 -0.8490 2 S -4.1025 0.2032 -0.0004 S.O2 1 UNL11111111 2.3884 3 O -4.3786 0.7483 -1.3010 O.2 1 UNL11111111 -0.8955 4 O -4.1152 1.0483 1.1586 O.2 1 UNL11111111 -0.8797 5 C -2.6346 -0.8086 -0.0183 C.3 1 UNL11111111 -0.5676 6 C -1.3799 0.0436 -0.0651 C.3 1 UNL11111111 -0.3113 7 S 0.0635 -1.1030 -0.0261 S.3 1 UNL11111111 0.1072 8 C 1.4796 -0.0605 -0.0123 C.ar 1 UNL11111111 0.0496 9 C 1.4267 1.3249 -0.0132 C.ar 1 UNL11111111 -0.3356 10 C 2.6282 2.0522 -0.0012 C.ar 1 UNL11111111 0.3838 11 O 2.4793 3.3909 -0.0004 O.3 1 UNL11111111 -0.4409 12 C 3.8831 1.4357 0.0081 C.ar 1 UNL11111111 -0.4128 13 C 3.8915 0.0456 0.0095 C.ar 1 UNL11111111 0.3345 14 F 5.0525 -0.5800 0.0192 F 1 UNL11111111 -0.1397 15 C 2.7218 -0.7285 0.0010 C.ar 1 UNL11111111 -0.2179 16 C 2.8047 -2.1406 0.0065 C.1 1 UNL11111111 0.1355 17 N 2.8747 -3.2963 0.0120 N.1 1 UNL11111111 -0.2227 18 H -2.6467 -1.4714 0.8794 H 1 UNL11111111 0.2009 19 H -2.6858 -1.5089 -0.8839 H 1 UNL11111111 0.1976 20 H -1.3316 0.6595 -0.9879 H 1 UNL11111111 0.1733 21 H -1.3223 0.7410 0.7988 H 1 UNL11111111 0.1785 22 H 0.4928 1.8869 -0.0211 H 1 UNL11111111 0.1946 23 H 3.3469 3.8750 0.0114 H 1 UNL11111111 0.3392 24 H 4.8040 2.0112 0.0137 H 1 UNL11111111 0.1961 25 H -6.1200 -0.8519 0.0444 H 1 UNL11111111 0.3937 @BOND 1 1 25 1 2 2 4 2 3 2 3 2 4 2 1 1 5 5 2 1 6 5 18 1 7 5 19 1 8 6 5 1 9 6 20 1 10 6 21 1 11 7 8 1 12 7 6 1 13 8 9 ar 14 9 10 ar 15 9 22 1 16 10 11 1 17 11 23 1 18 12 10 ar 19 12 24 1 20 13 12 ar 21 14 13 1 22 15 13 ar 23 15 8 ar 24 16 15 1 25 17 16 3