@MOLECULE (2z)-3-(4-iodophenyl)-2-sulfanylacrylic acid 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.4708 -0.0832 -0.0018 I 1 UNL111111 -0.0106 2 S 3.2473 -1.7486 -0.0390 S.3 1 UNL111111 -0.0691 3 O 5.4013 1.5766 0.0242 O.3 1 UNL111111 -0.5486 4 O 6.0733 -0.5448 -0.0046 O.2 1 UNL111111 -0.5040 5 C 1.3527 0.6800 0.0157 C.ar 1 UNL111111 -0.0283 6 C 0.6622 0.6222 -1.1964 C.ar 1 UNL111111 -0.1281 7 C 0.6706 0.5199 1.2234 C.ar 1 UNL111111 -0.1274 8 C 2.7969 0.9269 0.0202 C.2 1 UNL111111 -0.0533 9 C -0.7140 0.4041 -1.2049 C.ar 1 UNL111111 -0.1516 10 C -0.7059 0.3021 1.2224 C.ar 1 UNL111111 -0.1516 11 C -1.3820 0.2475 0.0066 C.ar 1 UNL111111 -0.0596 12 C 3.7171 -0.0478 -0.0009 C.2 1 UNL111111 -0.2175 13 C 5.1584 0.2404 0.0052 C.2 1 UNL111111 0.6422 14 H 1.1995 0.7409 -2.1379 H 1 UNL111111 0.1667 15 H 1.2140 0.5586 2.1681 H 1 UNL111111 0.1670 16 H 3.0809 1.9898 0.0426 H 1 UNL111111 0.1893 17 H -1.2383 0.3581 -2.1601 H 1 UNL111111 0.1681 18 H -1.2241 0.1760 2.1737 H 1 UNL111111 0.1681 19 H 4.4631 -2.3266 -0.0427 H 1 UNL111111 0.1861 20 H 6.3686 1.7967 0.0284 H 1 UNL111111 0.3622 @BOND 1 17 9 1 2 14 6 1 3 9 6 ar 4 9 11 ar 5 6 5 ar 6 19 2 1 7 2 12 1 8 4 13 2 9 1 11 1 10 12 13 1 11 12 8 2 12 13 3 1 13 11 10 ar 14 5 8 1 15 5 7 ar 16 8 16 1 17 3 20 1 18 10 7 ar 19 10 18 1 20 7 15 1