@MOLECULE xanthine 15 16 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.2199 -2.6334 -0.0006 O.2 1 UNL1 -0.4658 2 O -2.9374 1.0229 0.0010 O.2 1 UNL1 -0.4755 3 N -0.7050 1.4545 -0.0011 N.ar 1 UNL1 -0.5100 4 N 2.1753 -0.6353 0.0007 N.ar 1 UNL1 -0.2774 5 N -1.5634 -0.8056 0.0004 N.ar 1 UNL1 -0.6254 6 N 1.7705 1.5983 -0.0003 N.ar 1 UNL1 -0.4258 7 C 0.7903 -0.4734 -0.0003 C.ar 1 UNL1 -0.2684 8 C 0.5636 0.9257 -0.0007 C.ar 1 UNL1 0.3206 9 C -0.2862 -1.4279 -0.0003 C.ar 1 UNL1 0.6278 10 C -1.8118 0.5783 0.0002 C.ar 1 UNL1 0.7056 11 C 2.7268 0.6331 0.0008 C.ar 1 UNL1 0.1488 12 H -0.8577 2.4601 -0.0020 H 1 UNL1 0.3568 13 H 2.6371 -1.5209 0.0013 H 1 UNL1 0.3343 14 H -2.3885 -1.4158 0.0009 H 1 UNL1 0.3544 15 H 3.7897 0.8317 0.0017 H 1 UNL1 0.2000 @BOND 1 12 3 1 2 3 8 ar 3 3 10 ar 4 8 6 ar 5 8 7 ar 6 1 9 2 7 6 11 ar 8 7 9 ar 9 7 4 ar 10 9 5 ar 11 10 5 ar 12 10 2 2 13 5 14 1 14 4 11 ar 15 4 13 1 16 11 15 1