@MOLECULE 3,7,8,9-tetrahydro-8-hydroxy-1,3,7-trimethyl-1h-purine-2,6-dione 27 28 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.3465 -0.7188 0.8245 O.3 1 UNL1 -0.6178 2 O 0.3708 2.6392 -0.0208 O.2 1 UNL1 -0.4760 3 O 3.1934 -0.9494 0.1118 O.2 1 UNL1 -0.4972 4 N -1.9220 0.6768 -0.5496 N.pl3 1 UNL1 -0.3731 5 N -1.4901 -1.6432 -0.2956 N.pl3 1 UNL1 -0.5656 6 N 0.9570 -1.4174 0.0790 N.ar 1 UNL1 -0.4338 7 N 1.7785 0.8524 0.0748 N.ar 1 UNL1 -0.5273 8 C -0.5542 0.4526 -0.2095 C.ar 1 UNL1 -0.2603 9 C -0.3037 -0.9088 -0.1219 C.ar 1 UNL1 0.3407 10 C -2.5995 -0.6319 -0.3476 C.3 1 UNL1 0.4780 11 C 0.4814 1.4377 -0.0714 C.ar 1 UNL1 0.6268 12 C 2.0619 -0.5142 0.0718 C.ar 1 UNL1 0.6966 13 C -2.5522 1.8476 0.0703 C.3 1 UNL1 -0.2608 14 C 1.2128 -2.8521 -0.0757 C.3 1 UNL1 -0.2233 15 C 2.9521 1.7391 0.1496 C.3 1 UNL1 -0.2095 16 H -3.3172 -0.8648 -1.1687 H 1 UNL1 0.1826 17 H -1.6451 -2.4861 0.2365 H 1 UNL1 0.3140 18 H -2.0954 2.1567 1.0241 H 1 UNL1 0.1447 19 H -3.6366 1.6873 0.2212 H 1 UNL1 0.1530 20 H -2.4214 2.6902 -0.6383 H 1 UNL1 0.1753 21 H 0.8094 -3.2265 -1.0348 H 1 UNL1 0.1576 22 H 0.7600 -3.4129 0.7597 H 1 UNL1 0.1505 23 H 2.3048 -3.0560 -0.0710 H 1 UNL1 0.1908 24 H 2.6350 2.7988 0.1608 H 1 UNL1 0.1784 25 H 3.6143 1.5777 -0.7200 H 1 UNL1 0.1559 26 H 3.5273 1.5373 1.0688 H 1 UNL1 0.1570 27 H -2.9157 -0.3254 1.6035 H 1 UNL1 0.3428 @BOND 1 16 10 1 2 21 14 1 3 25 15 1 4 20 13 1 5 4 10 1 6 4 8 1 7 4 13 1 8 10 5 1 9 10 1 1 10 5 9 1 11 5 17 1 12 8 9 ar 13 8 11 ar 14 9 6 ar 15 14 23 1 16 14 6 1 17 14 22 1 18 11 2 2 19 11 7 ar 20 13 19 1 21 13 18 1 22 12 7 ar 23 12 6 ar 24 12 3 2 25 7 15 1 26 15 24 1 27 15 26 1 28 1 27 1