@MOLECULE 4-thioxopyrazolo[3,4-d]pyrimidine-1,2,7-triium-6-one 15 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.3662 -2.3737 -0.0042 S.2 1 UNL1 -0.3426 2 O -2.0438 2.4933 0.0058 O.2 1 UNL1 -0.3940 3 N 2.4129 0.9512 -0.1185 N.ar 1 UNL1 -0.3150 4 N 2.8702 -0.3936 0.1115 N.ar 1 UNL1 -0.3143 5 N -1.6296 0.2647 0.0041 N.ar 1 UNL1 -0.5736 6 N 0.1906 1.9162 0.0220 N.ar 1 UNL1 -0.5230 7 C 0.6104 -0.5253 -0.0144 C.ar 1 UNL1 -0.3301 8 C 0.9941 0.8921 -0.0156 C.ar 1 UNL1 0.3949 9 C 1.7725 -1.2583 -0.0003 C.ar 1 UNL1 0.1658 10 C -0.7949 -0.8349 -0.0021 C.ar 1 UNL1 0.3338 11 C -1.1931 1.6455 0.0057 C.ar 1 UNL1 0.6866 12 H 1.9187 -2.3356 0.0048 H 1 UNL1 0.2056 13 H 2.9127 1.6291 0.4665 H 1 UNL1 0.3276 14 H 3.7429 -0.5799 -0.3823 H 1 UNL1 0.3270 15 H -2.6471 0.1172 0.0050 H 1 UNL1 0.3513 @BOND 1 14 4 1 2 3 8 ar 3 3 4 ar 4 3 13 1 5 8 7 ar 6 8 6 ar 7 7 10 ar 8 7 9 ar 9 1 10 2 10 10 5 ar 11 9 12 1 12 9 4 ar 13 5 15 1 14 5 11 ar 15 11 2 2 16 11 6 ar