@MOLECULE 2-thioxo-2,4,8,9-tetrahydro-7h-[1,3]thiazino[2,3-i]purin-5(1h)-one 23 25 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -1.3438 2.0934 0.2903 S.3 1 UNL1 0.1223 2 S 4.3973 0.6760 -0.1128 S.2 1 UNL1 -0.3085 3 O -1.9563 -2.9190 0.0440 O.2 1 UNL1 -0.4785 4 N -1.6223 -0.6549 0.1507 N.ar 1 UNL1 -0.4242 5 N 0.2080 -2.2331 -0.0043 N.ar 1 UNL1 -0.4841 6 N 1.7323 0.9844 0.0387 N.ar 1 UNL1 -0.4728 7 N 2.4217 -1.2111 -0.0668 N.ar 1 UNL1 -0.4587 8 C -3.0837 -0.4504 0.2085 C.3 1 UNL1 -0.0664 9 C -3.5136 0.6696 -0.7461 C.3 1 UNL1 -0.2939 10 C -0.7644 0.4390 0.1483 C.ar 1 UNL1 0.0890 11 C -3.1062 2.0310 -0.2116 C.3 1 UNL1 -0.3299 12 C 0.5734 0.1979 0.0697 C.ar 1 UNL1 -0.0931 13 C 1.0938 -1.1876 -0.0013 C.ar 1 UNL1 0.3628 14 C -1.1780 -1.9905 0.0593 C.ar 1 UNL1 0.6783 15 C 2.8664 0.1337 -0.0484 C.ar 1 UNL1 0.4168 16 H -3.3762 -0.2264 1.2622 H 1 UNL1 0.1608 17 H -3.6022 -1.4073 -0.0622 H 1 UNL1 0.1884 18 H -3.0971 0.4917 -1.7617 H 1 UNL1 0.1710 19 H -4.6158 0.6305 -0.8854 H 1 UNL1 0.1652 20 H -3.2639 2.8211 -0.9737 H 1 UNL1 0.1742 21 H -3.7220 2.3149 0.6654 H 1 UNL1 0.1698 22 H 0.5371 -3.2015 -0.0588 H 1 UNL1 0.3653 23 H 1.7452 1.9851 0.0379 H 1 UNL1 0.3462 @BOND 1 18 9 1 2 20 11 1 3 19 9 1 4 9 11 1 5 9 8 1 6 11 1 1 7 11 21 1 8 2 15 2 9 7 15 ar 10 7 13 ar 11 17 8 1 12 22 5 1 13 15 6 ar 14 5 13 ar 15 5 14 ar 16 13 12 ar 17 23 6 1 18 6 12 ar 19 3 14 2 20 14 4 ar 21 12 10 ar 22 10 4 ar 23 10 1 1 24 4 8 1 25 8 16 1