@MOLECULE 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)benzenesulfonic acid 35 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -5.4799 -0.0563 -0.0856 S.3 1 UNL1 2.3943 2 O 3.9734 -2.6855 -0.2101 O.2 1 UNL1 -0.4778 3 O 6.0064 1.3957 0.1471 O.2 1 UNL1 -0.4912 4 O -5.7525 0.7332 1.3439 O.3 1 UNL1 -0.8374 5 O -5.9885 0.8147 -1.1121 O.3 1 UNL1 -0.9005 6 O -5.9718 -1.3984 0.0556 O.3 1 UNL1 -0.8828 7 N 3.7264 1.4136 0.1115 N.ar 1 UNL1 -0.4106 8 N 1.2945 -1.1678 -0.1137 N.ar 1 UNL1 -0.2763 9 N 4.9867 -0.6448 -0.0348 N.ar 1 UNL1 -0.5205 10 N 1.2636 1.0999 0.0573 N.ar 1 UNL1 -0.4358 11 C 2.6187 -0.7432 -0.0719 C.ar 1 UNL1 -0.2650 12 C 2.5764 0.6700 0.0381 C.ar 1 UNL1 0.3239 13 C 0.5034 -0.0310 -0.0328 C.ar 1 UNL1 0.2347 14 C 3.8513 -1.4862 -0.1163 C.ar 1 UNL1 0.6247 15 C -0.9533 -0.0505 -0.0398 C.ar 1 UNL1 0.0149 16 C 4.9771 0.7593 0.0794 C.ar 1 UNL1 0.6981 17 C 3.6585 2.8716 0.2381 C.3 1 UNL1 -0.2074 18 C -1.6435 1.0344 -0.5879 C.ar 1 UNL1 -0.1323 19 C -1.6536 -1.1315 0.5048 C.ar 1 UNL1 -0.1755 20 C 6.3249 -1.2588 -0.0679 C.3 1 UNL1 -0.2095 21 C -3.7333 -0.0496 -0.0657 C.ar 1 UNL1 -0.3649 22 C -3.0366 1.0327 -0.6005 C.ar 1 UNL1 -0.0638 23 C -3.0460 -1.1296 0.4875 C.ar 1 UNL1 -0.0593 24 H 1.0099 -2.1203 -0.2179 H 1 UNL1 0.3369 25 H 4.6747 3.3063 0.3029 H 1 UNL1 0.1786 26 H 3.0935 3.1499 1.1481 H 1 UNL1 0.1615 27 H 3.1403 3.3061 -0.6374 H 1 UNL1 0.1598 28 H -1.0858 1.8821 -0.9953 H 1 UNL1 0.1817 29 H -1.1225 -1.9659 0.9591 H 1 UNL1 0.1597 30 H 6.2445 -2.3603 -0.1380 H 1 UNL1 0.1777 31 H 6.8880 -1.0027 0.8484 H 1 UNL1 0.1592 32 H 6.8957 -0.8892 -0.9394 H 1 UNL1 0.1585 33 H -3.5660 1.8871 -1.0401 H 1 UNL1 0.1776 34 H -3.5862 -1.9869 0.9103 H 1 UNL1 0.1801 35 H -6.6195 1.1328 1.4780 H 1 UNL1 0.3888 @BOND 1 5 1 1 2 33 22 1 3 28 18 1 4 32 20 1 5 27 17 1 6 22 18 ar 7 22 21 ar 8 18 15 ar 9 24 8 1 10 2 14 2 11 30 20 1 12 14 11 ar 13 14 9 ar 14 8 11 ar 15 8 13 ar 16 1 21 1 17 1 6 1 18 1 4 1 19 11 12 ar 20 20 9 1 21 20 31 1 22 21 23 ar 23 15 13 1 24 15 19 ar 25 9 16 ar 26 13 10 ar 27 12 10 ar 28 12 7 ar 29 16 7 ar 30 16 3 2 31 7 17 1 32 17 25 1 33 17 26 1 34 23 19 ar 35 23 34 1 36 19 29 1 37 4 35 1