@MOLECULE 8-(3,4-dimethoxyphenyl)-3,7-dihydro-7-methyl-1,3-dipropyl-1h-purine-2,6-dione 54 56 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.6574 -2.7570 -0.0707 O.2 1 UNL1 -0.5003 2 O 4.6789 1.2291 0.8971 O.2 1 UNL1 -0.5012 3 O -5.2536 -0.3225 1.6613 O.3 1 UNL1 -0.3296 4 O -6.2968 -0.0808 -1.0160 O.3 1 UNL1 -0.3421 5 N 2.4148 1.2883 0.6665 N.ar 1 UNL1 -0.4346 6 N 3.6628 -0.7770 0.4559 N.ar 1 UNL1 -0.5480 7 N 0.0045 -1.1785 -0.1867 N.ar 1 UNL1 -0.1586 8 N -0.0151 1.0558 0.2111 N.ar 1 UNL1 -0.4326 9 C 1.3171 -0.8060 0.0846 C.ar 1 UNL1 -0.2898 10 C 1.2773 0.5914 0.3322 C.ar 1 UNL1 0.3140 11 C 2.3834 2.7566 0.7899 C.3 1 UNL1 -0.0418 12 C 2.5333 -1.5692 0.1297 C.ar 1 UNL1 0.6318 13 C 3.6568 0.6167 0.6700 C.ar 1 UNL1 0.7025 14 C -0.7725 -0.0394 -0.1015 C.ar 1 UNL1 0.2466 15 C 4.9863 -1.4394 0.4600 C.3 1 UNL1 -0.0451 16 C 2.4669 3.4276 -0.5918 C.3 1 UNL1 -0.2772 17 C 5.5996 -1.4292 -0.9507 C.3 1 UNL1 -0.2723 18 C -2.2162 -0.0287 -0.3152 C.ar 1 UNL1 -0.0491 19 C -0.4046 -2.5326 -0.4944 C.3 1 UNL1 -0.2433 20 C 2.3699 4.9424 -0.4369 C.3 1 UNL1 -0.4350 21 C 6.9569 -2.1266 -0.9324 C.3 1 UNL1 -0.4362 22 C -3.0700 -0.2201 0.7726 C.ar 1 UNL1 -0.1482 23 C -2.7237 0.1760 -1.6005 C.ar 1 UNL1 -0.1098 24 C -4.4462 -0.2158 0.5579 C.ar 1 UNL1 0.1096 25 C -4.0991 0.1900 -1.8112 C.ar 1 UNL1 -0.2015 26 C -4.9612 -0.0021 -0.7303 C.ar 1 UNL1 0.1635 27 C -5.9743 -1.5538 1.7023 C.3 1 UNL1 -0.2014 28 C -7.0769 0.9363 -0.3880 C.3 1 UNL1 -0.1968 29 H 3.2333 3.0774 1.4374 H 1 UNL1 0.1655 30 H 1.4344 3.0414 1.3052 H 1 UNL1 0.1651 31 H 4.8550 -2.4866 0.8218 H 1 UNL1 0.1622 32 H 5.6549 -0.9168 1.1832 H 1 UNL1 0.1628 33 H 3.4128 3.1481 -1.0941 H 1 UNL1 0.1489 34 H 1.6492 3.0554 -1.2411 H 1 UNL1 0.1538 35 H 4.9164 -1.9340 -1.6613 H 1 UNL1 0.1492 36 H 5.7060 -0.3868 -1.3089 H 1 UNL1 0.1497 37 H -1.4977 -2.5974 -0.6363 H 1 UNL1 0.1644 38 H 0.1000 -2.8902 -1.4160 H 1 UNL1 0.1756 39 H -0.1056 -3.2227 0.3224 H 1 UNL1 0.1784 40 H 3.1753 5.3376 0.1929 H 1 UNL1 0.1444 41 H 2.4402 5.4431 -1.4095 H 1 UNL1 0.1430 42 H 1.4152 5.2400 0.0135 H 1 UNL1 0.1465 43 H 6.8699 -3.1701 -0.6079 H 1 UNL1 0.1443 44 H 7.4099 -2.1325 -1.9305 H 1 UNL1 0.1433 45 H 7.6597 -1.6234 -0.2580 H 1 UNL1 0.1453 46 H -2.6778 -0.3600 1.7811 H 1 UNL1 0.1846 47 H -2.0411 0.3410 -2.4356 H 1 UNL1 0.1706 48 H -4.5140 0.3532 -2.8048 H 1 UNL1 0.1761 49 H -6.6234 -1.6622 0.8268 H 1 UNL1 0.1423 50 H -6.5674 -1.4516 2.6191 H 1 UNL1 0.1485 51 H -5.2803 -2.3959 1.7804 H 1 UNL1 0.1314 52 H -6.7930 1.9180 -0.7799 H 1 UNL1 0.1338 53 H -6.9744 0.9075 0.7023 H 1 UNL1 0.1490 54 H -8.0971 0.6740 -0.6926 H 1 UNL1 0.1477 @BOND 1 48 25 1 2 47 23 1 3 44 21 1 4 25 23 ar 5 25 26 ar 6 35 17 1 7 23 18 ar 8 38 19 1 9 41 20 1 10 36 17 1 11 34 16 1 12 33 16 1 13 4 26 1 14 4 28 1 15 17 21 1 16 17 15 1 17 21 43 1 18 21 45 1 19 52 28 1 20 26 24 ar 21 54 28 1 22 37 19 1 23 16 20 1 24 16 11 1 25 19 7 1 26 19 39 1 27 20 42 1 28 20 40 1 29 28 53 1 30 18 14 1 31 18 22 ar 32 7 14 ar 33 7 9 ar 34 14 8 ar 35 1 12 2 36 9 12 ar 37 9 10 ar 38 12 6 ar 39 8 10 ar 40 10 5 ar 41 6 15 1 42 6 13 ar 43 15 31 1 44 15 32 1 45 24 22 ar 46 24 3 1 47 5 13 ar 48 5 11 1 49 13 2 2 50 22 46 1 51 11 30 1 52 11 29 1 53 49 27 1 54 3 27 1 55 27 51 1 56 27 50 1