@MOLECULE 3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.4789 -3.0945 -0.0295 I 1 UNL111111 0.0314 2 I -1.4578 3.1002 -0.0192 I 1 UNL111111 0.0567 3 O -2.5273 0.1308 -0.2806 O.3 1 UNL111111 -0.4406 4 O 3.4183 -0.1089 -1.4718 O.2 1 UNL111111 -0.3248 5 O 5.8123 -1.0974 0.2520 O.3 1 UNL111111 -0.5460 6 O 5.9729 1.1112 -0.0918 O.2 1 UNL111111 -0.4519 7 C 1.5201 -0.0131 0.5916 C.ar 1 UNL111111 -0.0396 8 C 2.9819 -0.0206 0.9024 C.3 1 UNL111111 -0.3660 9 C 0.8428 1.2022 0.4583 C.ar 1 UNL111111 -0.0981 10 C 0.8328 -1.2155 0.4360 C.ar 1 UNL111111 -0.0898 11 C -0.5305 -1.2113 0.1507 C.ar 1 UNL111111 -0.2188 12 C -0.5138 1.2156 0.1662 C.ar 1 UNL111111 -0.1593 13 C -1.2120 0.0039 0.0032 C.ar 1 UNL111111 0.2773 14 C 3.8120 -0.0239 -0.3473 C.2 1 UNL111111 0.4135 15 C 5.3103 0.1144 -0.0721 C.2 1 UNL111111 0.5237 16 H 3.2548 -0.9112 1.5215 H 1 UNL111111 0.1952 17 H 3.2556 0.8510 1.5436 H 1 UNL111111 0.1901 18 H 1.4035 2.1339 0.5799 H 1 UNL111111 0.1754 19 H 1.3849 -2.1540 0.5367 H 1 UNL111111 0.1733 20 H -2.9943 -0.7217 -0.4622 H 1 UNL111111 0.3380 21 H 6.7915 -1.1010 0.4078 H 1 UNL111111 0.3602 @BOND 1 4 14 2 2 20 3 1 3 14 15 1 4 14 8 1 5 3 13 1 6 6 15 2 7 15 5 1 8 1 11 1 9 2 12 1 10 13 11 ar 11 13 12 ar 12 11 10 ar 13 12 9 ar 14 5 21 1 15 10 19 1 16 10 7 ar 17 9 18 1 18 9 7 ar 19 7 8 1 20 8 16 1 21 8 17 1