@MOLECULE 3-hydroxy-7H-purine-1,9-diium-5-id-6-one 15 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.5868 -0.9496 0.2585 O.3 1 UNL1 -0.2634 2 O -2.7564 -0.6751 0.0539 O.2 1 UNL1 -0.3926 3 N 1.3086 -0.8024 -0.2833 N.ar 1 UNL1 -0.2210 4 N -1.0024 1.8811 0.0395 N.ar 1 UNL1 -0.2753 5 N 1.2579 1.6942 -0.0392 N.ar 1 UNL1 -0.3970 6 N -0.8051 -1.8852 0.0114 N.ar 1 UNL1 -0.5088 7 C -0.7147 0.5253 -0.0277 C.ar 1 UNL1 -0.2359 8 C 0.6981 0.4354 -0.0778 C.ar 1 UNL1 0.2091 9 C -1.5552 -0.6706 0.0108 C.ar 1 UNL1 0.5925 10 C 0.2116 2.5549 0.0334 C.ar 1 UNL1 0.1241 11 C 0.4860 -1.9391 -0.0279 C.ar 1 UNL1 0.3015 12 H -1.9261 2.2627 0.0772 H 1 UNL1 0.3354 13 H 0.3065 3.6305 0.0801 H 1 UNL1 0.2037 14 H 1.0200 -2.9052 0.0197 H 1 UNL1 0.2101 15 H 3.1617 -0.3294 -0.2992 H 1 UNL1 0.3176 @BOND 1 15 1 1 2 3 8 ar 3 3 11 ar 4 3 1 1 5 8 5 ar 6 8 7 ar 7 5 10 ar 8 11 6 ar 9 11 14 1 10 7 9 ar 11 7 4 ar 12 9 6 ar 13 9 2 2 14 10 4 ar 15 10 13 1 16 4 12 1