@MOLECULE 2-amino-8-mercapto-9h-purin-6-ol 17 18 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 3.7266 0.2240 -0.0094 S.2 1 UNL1 -0.4302 2 O -1.3466 -2.6264 -0.0152 O.2 1 UNL1 -0.3983 3 N 1.2029 1.2432 -0.0028 N.ar 1 UNL1 -0.4433 4 N 1.2800 -1.0029 0.0016 N.ar 1 UNL1 -0.3316 5 N -1.2916 1.4895 0.0499 N.ar 1 UNL1 -0.5228 6 N -2.4689 -0.6332 0.0395 N.ar 1 UNL1 -0.6007 7 N -3.6557 1.3822 -0.0879 N.pl3 1 UNL1 -0.6030 8 C -0.1093 0.7719 0.0065 C.ar 1 UNL1 0.2678 9 C -0.0683 -0.6250 0.0066 C.ar 1 UNL1 -0.2034 10 C 2.0791 0.1264 -0.0014 C.ar 1 UNL1 0.3902 11 C -1.2963 -1.4258 0.0030 C.ar 1 UNL1 0.6177 12 C -2.4635 0.6752 0.0167 C.ar 1 UNL1 0.5846 13 H 1.5001 2.2007 0.0139 H 1 UNL1 0.3496 14 H 1.5957 -1.9590 0.0061 H 1 UNL1 0.3606 15 H -1.3146 2.4772 -0.1534 H 1 UNL1 0.3319 16 H -4.4995 0.8180 -0.0722 H 1 UNL1 0.3296 17 H -3.7417 2.2704 0.3685 H 1 UNL1 0.3015 @BOND 1 15 5 1 2 7 16 1 3 7 12 1 4 7 17 1 5 2 11 2 6 1 10 2 7 3 10 ar 8 3 8 ar 9 3 13 1 10 10 4 ar 11 4 14 1 12 4 9 ar 13 11 9 ar 14 11 6 ar 15 8 9 ar 16 8 5 ar 17 12 6 ar 18 12 5 ar