@MOLECULE 3-acetamido-5-amino-2,4,6-triiodobenzoic acid 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 I 0.6189 -3.1938 -0.2492 I 1 UNL111111 0.0647 2 I 2.5020 2.5182 -0.2477 I 1 UNL111111 0.0476 3 I -3.5168 1.2773 0.1321 I 1 UNL111111 0.0590 4 O -2.5996 -2.0871 1.1842 O.3 1 UNL111111 -0.5122 5 O -2.8678 -2.1709 -1.0353 O.2 1 UNL111111 -0.4503 6 O 2.7676 -0.6116 2.0136 O.2 1 UNL111111 -0.4788 7 N 2.5141 -0.6456 -0.2377 N.am 1 UNL111111 -0.6448 8 N -0.7337 2.9750 0.0210 N.pl3 1 UNL111111 -0.5912 9 C 1.1614 -0.1979 -0.1648 C.ar 1 UNL111111 0.2704 10 C -1.1995 -0.7023 -0.0698 C.ar 1 UNL111111 -0.0061 11 C 0.1207 -1.1387 -0.1503 C.ar 1 UNL111111 -0.1753 12 C -0.4573 1.6293 -0.0207 C.ar 1 UNL111111 0.2900 13 C 0.8776 1.1662 -0.1275 C.ar 1 UNL111111 -0.2364 14 C -1.4906 0.6559 -0.0021 C.ar 1 UNL111111 -0.2052 15 C -2.2992 -1.7133 -0.0819 C.2 1 UNL111111 0.6174 16 C 3.2541 -0.8455 0.9351 C.2 1 UNL111111 0.6253 17 C 4.6482 -1.3502 0.7100 C.3 1 UNL111111 -0.5277 18 H 2.8886 -0.8439 -1.1547 H 1 UNL111111 0.3317 19 H -0.0156 3.6585 0.1307 H 1 UNL111111 0.3108 20 H -1.6566 3.3261 0.1603 H 1 UNL111111 0.3112 21 H 4.6555 -2.3377 0.2278 H 1 UNL111111 0.1789 22 H 5.1695 -1.4581 1.6766 H 1 UNL111111 0.1907 23 H 5.2447 -0.6623 0.0959 H 1 UNL111111 0.1768 24 H -3.3184 -2.7713 1.2277 H 1 UNL111111 0.3535 @BOND 1 18 7 1 2 5 15 2 3 1 11 1 4 2 13 1 5 7 9 1 6 7 16 am 7 9 11 ar 8 9 13 ar 9 11 10 ar 10 13 12 ar 11 15 10 1 12 15 4 1 13 10 14 ar 14 12 14 ar 15 12 8 1 16 14 3 1 17 8 19 1 18 8 20 1 19 23 17 1 20 21 17 1 21 17 16 1 22 17 22 1 23 16 6 2 24 4 24 1