@MOLECULE 8-ethoxy-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione 31 32 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 3.2227 0.2730 0.0021 O.3 1 UNL1 -0.3203 2 O -1.6951 2.5634 -0.0015 O.2 1 UNL1 -0.4990 3 O -3.5067 -1.6340 -0.0016 O.2 1 UNL1 -0.5054 4 N 1.0750 1.1878 0.0001 N.ar 1 UNL1 -0.2127 5 N -1.2302 -1.5271 0.0044 N.ar 1 UNL1 -0.4104 6 N -2.5950 0.4661 0.0001 N.ar 1 UNL1 -0.5243 7 N 1.2121 -1.1000 0.0025 N.ar 1 UNL1 -0.5260 8 C -0.2366 0.6897 0.0011 C.ar 1 UNL1 -0.3069 9 C -0.1191 -0.7241 0.0023 C.ar 1 UNL1 0.3459 10 C -1.4973 1.3691 -0.0001 C.ar 1 UNL1 0.6394 11 C 1.9004 0.0877 0.0020 C.ar 1 UNL1 0.4383 12 C -2.5137 -0.9368 0.0003 C.ar 1 UNL1 0.7017 13 C 1.4239 2.5919 0.0021 C.3 1 UNL1 -0.2252 14 C -1.0889 -2.9851 -0.0018 C.3 1 UNL1 -0.2049 15 C -3.9606 1.0153 -0.0036 C.3 1 UNL1 -0.2088 16 C 3.9894 -0.9631 0.0006 C.3 1 UNL1 0.0089 17 C 5.4203 -0.4619 -0.0070 C.3 1 UNL1 -0.4663 18 H 2.5195 2.7279 -0.0101 H 1 UNL1 0.1629 19 H 0.9860 3.0982 -0.8841 H 1 UNL1 0.1763 20 H 1.0066 3.0911 0.9019 H 1 UNL1 0.1755 21 H -2.0816 -3.4736 0.0271 H 1 UNL1 0.1761 22 H -0.5031 -3.3139 0.8773 H 1 UNL1 0.1593 23 H -0.5568 -3.3130 -0.9144 H 1 UNL1 0.1579 24 H -4.5132 0.6781 0.8920 H 1 UNL1 0.1560 25 H -4.5106 0.6725 -0.8987 H 1 UNL1 0.1559 26 H -3.9323 2.1217 -0.0074 H 1 UNL1 0.1762 27 H 3.7266 -1.5384 0.9062 H 1 UNL1 0.1462 28 H 3.7187 -1.5425 -0.9001 H 1 UNL1 0.1464 29 H 6.1284 -1.3000 0.0049 H 1 UNL1 0.1619 30 H 5.6327 0.1433 -0.8990 H 1 UNL1 0.1626 31 H 5.6327 0.1679 0.8680 H 1 UNL1 0.1630 @BOND 1 23 14 1 2 28 16 1 3 30 17 1 4 25 15 1 5 19 13 1 6 18 13 1 7 26 15 1 8 17 16 1 9 17 29 1 10 17 31 1 11 15 6 1 12 15 24 1 13 14 5 1 14 14 21 1 15 14 22 1 16 3 12 2 17 2 10 2 18 10 6 ar 19 10 8 ar 20 6 12 ar 21 4 8 ar 22 4 11 ar 23 4 13 1 24 12 5 ar 25 16 1 1 26 16 27 1 27 8 9 ar 28 11 1 1 29 11 7 ar 30 13 20 1 31 9 7 ar 32 9 5 ar