@MOLECULE pyrithione 13 13 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.1136 0.5389 0.0002 S.2 1 UNL1 -0.4741 2 O -0.5752 -2.0119 -0.0005 O.3 1 UNL1 -0.2743 3 N 0.1538 -0.8358 0.0002 N.ar 1 UNL1 -0.0517 4 C -0.4464 0.4087 -0.0001 C.ar 1 UNL1 0.2169 5 C 1.5003 -1.0740 0.0004 C.ar 1 UNL1 0.0467 6 C 0.4668 1.5066 -0.0003 C.ar 1 UNL1 -0.2346 7 C 2.3580 0.0051 0.0002 C.ar 1 UNL1 -0.2612 8 C 1.8257 1.3143 -0.0003 C.ar 1 UNL1 -0.0519 9 H 1.8345 -2.1188 0.0009 H 1 UNL1 0.1934 10 H 0.0406 2.5152 -0.0007 H 1 UNL1 0.1981 11 H 3.4346 -0.1478 0.0006 H 1 UNL1 0.1800 12 H 2.5101 2.1656 -0.0008 H 1 UNL1 0.1666 13 H -1.5743 -1.7525 -0.0009 H 1 UNL1 0.3462 @BOND 1 13 2 1 2 12 8 1 3 10 6 1 4 2 3 1 5 8 6 ar 6 8 7 ar 7 6 4 ar 8 4 1 2 9 4 3 ar 10 3 5 ar 11 7 5 ar 12 7 11 1 13 5 9 1