@MOLECULE (4-iodophenyl)acetic acid 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 I 2.6195 -0.0034 0.1250 I 1 UNL111111 -0.0140 2 O -5.7752 0.0426 0.1052 O.3 1 UNL111111 -0.5765 3 O -4.0526 -0.1171 1.5093 O.2 1 UNL111111 -0.4761 4 C -2.2041 0.0265 -0.6625 C.ar 1 UNL111111 0.0175 5 C -3.6793 0.0357 -0.9102 C.3 1 UNL111111 -0.3570 6 C -1.5168 1.2297 -0.4919 C.ar 1 UNL111111 -0.1453 7 C -1.5136 -1.1855 -0.6028 C.ar 1 UNL111111 -0.1440 8 C -0.1415 1.2263 -0.2668 C.ar 1 UNL111111 -0.1451 9 C -0.1383 -1.1992 -0.3784 C.ar 1 UNL111111 -0.1450 10 C 0.5326 0.0095 -0.2146 C.ar 1 UNL111111 -0.0627 11 C -4.4414 -0.0245 0.3789 C.2 1 UNL111111 0.6463 12 H -3.9890 -0.8155 -1.5626 H 1 UNL111111 0.1935 13 H -3.9911 0.9405 -1.4849 H 1 UNL111111 0.1940 14 H -2.0534 2.1775 -0.5257 H 1 UNL111111 0.1613 15 H -2.0480 -2.1275 -0.7229 H 1 UNL111111 0.1614 16 H 0.3772 2.1761 -0.1326 H 1 UNL111111 0.1668 17 H 0.3831 -2.1559 -0.3320 H 1 UNL111111 0.1669 18 H -6.3482 0.0070 0.9088 H 1 UNL111111 0.3580 @BOND 1 12 5 1 2 13 5 1 3 5 4 1 4 5 11 1 5 15 7 1 6 4 7 ar 7 4 6 ar 8 7 9 ar 9 14 6 1 10 6 8 ar 11 9 17 1 12 9 10 ar 13 8 10 ar 14 8 16 1 15 10 1 1 16 2 11 1 17 2 18 1 18 11 3 2