@MOLECULE 2-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3h-xanthen-9-yl)benzoic acid 37 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 2.2056 -3.4681 0.2160 I 1 UNL1 0.0982 2 I -2.2488 -3.4738 0.0034 I 1 UNL1 0.0831 3 I 5.4728 1.7538 -0.3394 I 1 UNL1 0.0613 4 I -5.4863 1.7568 -0.2042 I 1 UNL1 0.0500 5 O 0.0092 -1.2738 -0.0972 O.2 1 UNL1 -0.2267 6 O 4.7781 -1.3074 -0.0183 O.3 1 UNL1 -0.4324 7 O -4.6504 -1.3665 -0.5165 O.2 1 UNL1 -0.3971 8 O -0.5165 3.8422 3.1237 O.3 1 UNL1 -0.5512 9 O 0.3511 1.9215 2.3951 O.2 1 UNL1 -0.4735 10 C -0.0223 1.5239 -0.2937 C.ar 1 UNL1 0.1547 11 C 1.2234 0.8041 -0.2699 C.ar 1 UNL1 -0.2149 12 C -1.1982 0.8374 -0.2653 C.ar 1 UNL1 -0.1650 13 C 0.0168 2.9953 -0.3344 C.ar 1 UNL1 0.0102 14 C 1.1811 -0.5908 -0.1318 C.ar 1 UNL1 0.3258 15 C -1.1896 -0.6090 -0.1886 C.ar 1 UNL1 0.2844 16 C 2.4757 1.4400 -0.3269 C.ar 1 UNL1 -0.0082 17 C -2.4993 1.4752 -0.2647 C.ar 1 UNL1 -0.0944 18 C 0.0120 3.7410 0.8507 C.ar 1 UNL1 -0.1346 19 C 2.3472 -1.3677 -0.0332 C.ar 1 UNL1 -0.3356 20 C -2.3092 -1.3714 -0.1907 C.ar 1 UNL1 -0.3315 21 C 0.0569 3.6475 -1.5663 C.ar 1 UNL1 -0.1621 22 C 3.6378 0.7029 -0.2451 C.ar 1 UNL1 -0.2154 23 C 3.5780 -0.7056 -0.0907 C.ar 1 UNL1 0.3617 24 C -3.6301 0.7506 -0.2728 C.ar 1 UNL1 -0.1824 25 C -3.6335 -0.7388 -0.3357 C.ar 1 UNL1 0.4690 26 C 0.0419 5.1346 0.8005 C.ar 1 UNL1 -0.0691 27 C 0.0938 5.0405 -1.6120 C.ar 1 UNL1 -0.0976 28 C 0.0866 5.7828 -0.4326 C.ar 1 UNL1 -0.1675 29 C -0.0112 3.0422 2.1494 C.2 1 UNL1 0.6334 30 H 2.4957 2.5314 -0.4336 H 1 UNL1 0.1790 31 H -2.4942 2.5708 -0.2483 H 1 UNL1 0.1761 32 H 0.0556 3.0683 -2.4910 H 1 UNL1 0.1733 33 H 0.0267 5.7153 1.7272 H 1 UNL1 0.1765 34 H 0.1257 5.5499 -2.5756 H 1 UNL1 0.1568 35 H 0.1118 6.8711 -0.4723 H 1 UNL1 0.1595 36 H 4.7524 -2.2904 0.1137 H 1 UNL1 0.3440 37 H -0.5601 3.3961 4.0089 H 1 UNL1 0.3620 @BOND 1 34 27 1 2 32 21 1 3 27 21 ar 4 27 28 ar 5 21 13 ar 6 7 25 2 7 35 28 1 8 30 16 1 9 28 26 ar 10 3 22 1 11 25 24 ar 12 25 20 ar 13 13 10 1 14 13 18 ar 15 16 11 ar 16 16 22 ar 17 10 11 ar 18 10 12 ar 19 24 17 ar 20 24 4 1 21 11 14 ar 22 12 17 ar 23 12 15 1 24 17 31 1 25 22 23 ar 26 20 15 ar 27 20 2 1 28 15 5 ar 29 14 5 ar 30 14 19 ar 31 23 19 ar 32 23 6 1 33 19 1 1 34 6 36 1 35 26 18 ar 36 26 33 1 37 18 29 1 38 29 9 2 39 29 8 1 40 8 37 1