@MOLECULE 2-methyl-3,5,7,8-tetrahydrothiopyrano(4,3-d)pyrimidine-4-one 22 23 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -2.9134 -0.2110 0.2615 S.3 1 UNL1 -0.0053 2 O 0.9497 -2.6193 -0.1050 O.2 1 UNL1 -0.4321 3 N 1.2919 1.3621 0.0567 N.ar 1 UNL1 -0.5299 4 N 2.2907 -0.7868 -0.0194 N.ar 1 UNL1 -0.5451 5 C -0.0004 0.8216 0.0258 C.ar 1 UNL1 0.2238 6 C -1.0986 1.8451 0.0804 C.3 1 UNL1 -0.2991 7 C -0.1639 -0.5269 -0.0251 C.ar 1 UNL1 -0.2754 8 C -2.3893 1.3399 -0.5501 C.3 1 UNL1 -0.3192 9 C -1.4515 -1.2539 -0.0731 C.3 1 UNL1 -0.2885 10 C 1.0215 -1.4158 -0.0545 C.ar 1 UNL1 0.5783 11 C 2.4058 0.5042 0.0346 C.ar 1 UNL1 0.4437 12 C 3.7423 1.1700 0.0753 C.3 1 UNL1 -0.4674 13 H -1.2728 2.1318 1.1463 H 1 UNL1 0.1798 14 H -0.7926 2.7878 -0.4260 H 1 UNL1 0.1554 15 H -3.2084 2.0741 -0.4311 H 1 UNL1 0.1672 16 H -2.2665 1.1806 -1.6379 H 1 UNL1 0.1657 17 H -1.5662 -1.7615 -1.0577 H 1 UNL1 0.1812 18 H -1.4606 -2.0793 0.6797 H 1 UNL1 0.1949 19 H 1.4152 2.3629 0.1031 H 1 UNL1 0.3198 20 H 4.5508 0.4106 0.0605 H 1 UNL1 0.2055 21 H 3.8839 1.7618 0.9908 H 1 UNL1 0.1732 22 H 3.9069 1.8217 -0.7950 H 1 UNL1 0.1734 @BOND 1 16 8 1 2 17 9 1 3 22 12 1 4 8 15 1 5 8 6 1 6 8 1 1 7 14 6 1 8 2 10 2 9 9 7 1 10 9 1 1 11 9 18 1 12 10 7 ar 13 10 4 ar 14 7 5 ar 15 4 11 ar 16 5 3 ar 17 5 6 1 18 11 3 ar 19 11 12 1 20 3 19 1 21 20 12 1 22 12 21 1 23 6 13 1