@MOLECULE 3,5-diamino-2,4,6-triiodobenzoic acid 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.5858 3.0279 -0.0179 I 1 UNL111111 0.0390 2 I -1.5782 -3.0303 -0.0188 I 1 UNL111111 0.0388 3 I 3.7377 0.0035 0.0095 I 1 UNL111111 0.0130 4 O -3.1598 -0.0143 1.2236 O.3 1 UNL111111 -0.5193 5 O -3.3926 0.0013 -1.0009 O.2 1 UNL111111 -0.4457 6 N 1.6074 -2.4242 -0.0087 N.pl3 1 UNL111111 -0.5922 7 N 1.6027 2.4283 -0.0088 N.pl3 1 UNL111111 -0.5921 8 C -1.1744 -0.0005 -0.0102 C.ar 1 UNL111111 0.0696 9 C 0.9306 -1.2320 -0.0070 C.ar 1 UNL111111 0.3603 10 C 0.9278 1.2350 -0.0075 C.ar 1 UNL111111 0.3603 11 C -0.4946 1.2098 -0.0108 C.ar 1 UNL111111 -0.2879 12 C -0.4918 -1.2094 -0.0105 C.ar 1 UNL111111 -0.2879 13 C 1.6179 0.0022 -0.0040 C.ar 1 UNL111111 -0.3674 14 C -2.6718 -0.0035 -0.0411 C.2 1 UNL111111 0.6109 15 H 2.6016 -2.4849 -0.0066 H 1 UNL111111 0.3101 16 H 1.1444 -3.3077 -0.0047 H 1 UNL111111 0.3135 17 H 1.1380 3.3109 -0.0074 H 1 UNL111111 0.3135 18 H 2.5967 2.4905 -0.0069 H 1 UNL111111 0.3102 19 H -4.1521 -0.0201 1.2562 H 1 UNL111111 0.3534 @BOND 1 5 14 2 2 14 8 1 3 14 4 1 4 2 12 1 5 1 11 1 6 11 8 ar 7 11 10 ar 8 12 8 ar 9 12 9 ar 10 7 10 1 11 7 17 1 12 7 18 1 13 6 9 1 14 6 15 1 15 6 16 1 16 10 13 ar 17 9 13 ar 18 13 3 1 19 4 19 1