@MOLECULE 2,3,4,5-tetrachloro-6-(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 -3.3613 -3.4456 -0.0151 I 1 UNL1 0.1018 2 I 0.9001 -4.7105 0.0130 I 1 UNL1 0.0934 3 I -4.9976 2.5157 -0.0378 I 1 UNL1 0.0727 4 I 5.5124 -0.5969 -0.0461 I 1 UNL1 0.0682 5 CL 0.5441 1.9912 -2.7055 Cl 1 UNL1 0.0352 6 CL 1.6156 4.8440 2.6429 Cl 1 UNL1 0.0294 7 CL 1.6281 4.9152 -2.7218 Cl 1 UNL1 0.0333 8 CL 2.1509 6.3542 -0.0277 Cl 1 UNL1 0.0322 9 O -0.6241 -1.9532 -0.0657 O.2 1 UNL1 -0.2287 10 O -5.2007 -0.6208 -0.0166 O.3 1 UNL1 -0.4306 11 O 3.8410 -3.3779 -0.0438 O.2 1 UNL1 -0.3830 12 O -0.5631 2.2070 2.8457 O.3 1 UNL1 -0.5243 13 O 1.5256 1.3928 3.0118 O.2 1 UNL1 -0.4263 14 C 0.2130 0.7231 -0.0801 C.ar 1 UNL1 0.1067 15 C -1.1870 0.3966 -0.0744 C.ar 1 UNL1 -0.2161 16 C 1.1402 -0.2716 -0.0878 C.ar 1 UNL1 -0.1157 17 C 0.6427 2.1314 -0.0649 C.ar 1 UNL1 0.0043 18 C -1.5488 -0.9593 -0.0627 C.ar 1 UNL1 0.3148 19 C 0.7174 -1.6587 -0.0665 C.ar 1 UNL1 0.2611 20 C -2.2056 1.3674 -0.0671 C.ar 1 UNL1 0.0013 21 C 0.8949 2.7793 1.1454 C.ar 1 UNL1 -0.1072 22 C 2.5706 -0.0311 -0.0893 C.ar 1 UNL1 -0.1001 23 C -2.8883 -1.3782 -0.0418 C.ar 1 UNL1 -0.3401 24 C 0.8637 2.8107 -1.2628 C.ar 1 UNL1 -0.0372 25 C 1.5723 -2.7082 -0.0405 C.ar 1 UNL1 -0.3173 26 C -3.5312 0.9883 -0.0502 C.ar 1 UNL1 -0.2174 27 C -3.8769 -0.3880 -0.0330 C.ar 1 UNL1 0.3592 28 C 3.4484 -1.0468 -0.0652 C.ar 1 UNL1 -0.1684 29 C 1.3482 4.0940 1.1517 C.ar 1 UNL1 0.0096 30 C 3.0334 -2.4795 -0.0470 C.ar 1 UNL1 0.4617 31 C 1.3395 4.1186 -1.2588 C.ar 1 UNL1 -0.0196 32 C 1.5821 4.7628 -0.0474 C.ar 1 UNL1 -0.0484 33 C 0.7100 2.0422 2.4218 C.2 1 UNL1 0.6303 34 H -1.9114 2.4252 -0.0699 H 1 UNL1 0.1818 35 H 2.8780 1.0213 -0.1016 H 1 UNL1 0.1774 36 H -5.4659 -1.5763 -0.0107 H 1 UNL1 0.3444 37 H -0.7614 1.7358 3.6982 H 1 UNL1 0.3614 @BOND 1 7 31 1 2 5 24 1 3 24 31 ar 4 24 17 ar 5 31 32 ar 6 35 22 1 7 22 16 ar 8 22 28 ar 9 16 14 ar 10 16 19 1 11 14 15 ar 12 14 17 1 13 15 20 ar 14 15 18 ar 15 34 20 1 16 20 26 ar 17 19 9 ar 18 19 25 ar 19 9 18 ar 20 28 30 ar 21 28 4 1 22 17 21 ar 23 18 23 ar 24 26 3 1 25 26 27 ar 26 32 8 1 27 32 29 ar 28 30 11 2 29 30 25 ar 30 23 27 ar 31 23 1 1 32 25 2 1 33 27 10 1 34 10 36 1 35 21 29 ar 36 21 33 1 37 29 6 1 38 33 12 1 39 33 13 2 40 12 37 1