@MOLECULE 2-amino-9-{[(1,3-dihydroxy-2-propanyl)sulfanyl]methyl}-3,9-dihydro-6h-purin-6-one 18 17 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 2.1310 1.7154 0.0244 S.2 1 UNL1 0.0586 2 O 4.2045 -0.6837 -2.5315 O.3 2 UNL2 -0.2696 3 O 4.8275 -0.2620 2.2883 O.3 2 UNL2 -0.2722 4 O -4.5134 -1.7631 -0.0943 O.2 1 UNL1 -0.2954 5 N -0.0795 0.0871 0.1410 N.2 1 UNL1 -0.4572 6 N -1.9807 1.4128 0.0063 N.2 1 UNL1 -0.5079 7 N -1.7601 -2.2347 0.2416 N.1 1 UNL1 -0.4949 8 N -4.2349 0.4975 -0.1041 N.am 1 UNL1 -0.4273 9 N -3.8800 2.7984 -0.0958 N.pl3 1 UNL1 -0.0237 10 C 4.5152 -0.4561 -0.1232 C.1 2 UNL2 -0.7910 11 C 0.8515 0.9099 0.0845 C.1 1 UNL1 0.3345 12 C -1.4493 0.2114 0.0828 C.2 1 UNL1 0.4362 13 C -2.2658 -1.0128 0.1057 C.3 1 UNL1 0.0291 14 C -1.3406 -3.3546 0.3659 C.1 1 UNL1 0.4623 15 C 4.3607 -0.5771 -1.3890 C.1 2 UNL2 0.6677 16 C 4.6820 -0.3630 1.1430 C.3 2 UNL2 0.6669 17 C -3.7502 -0.8373 -0.0407 C.2 1 UNL1 0.4947 18 C -3.3925 1.5224 -0.0648 C.2 1 UNL1 0.3890 @BOND 1 2 15 1 2 15 10 3 3 10 16 1 4 8 18 1 5 8 17 am 6 9 18 1 7 4 17 2 8 18 6 2 9 17 13 1 10 6 12 2 11 1 11 2 12 12 13 1 13 12 5 1 14 11 5 2 15 13 7 1 16 7 14 3 17 16 3 1