@MOLECULE 1,3-dibutyl-7-(2-oxopropyl)-3,7-dihydro-1h-purine-2,6-dione 47 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.8824 -0.1224 1.0465 O.2 1 UNL1 -0.4931 2 O -1.1147 -2.3197 0.7388 O.2 1 UNL1 -0.5195 3 O -4.4404 0.9754 -1.2505 O.2 1 UNL1 -0.4327 4 N 1.0249 1.1938 0.9629 N.ar 1 UNL1 -0.4288 5 N 0.8781 -1.2262 0.9434 N.ar 1 UNL1 -0.5405 6 N -2.4356 0.4734 0.6016 N.ar 1 UNL1 -0.1835 7 N -1.1626 2.3421 0.6821 N.ar 1 UNL1 -0.4406 8 C -1.1122 0.0509 0.7378 C.ar 1 UNL1 -0.2946 9 C -0.3384 1.2382 0.7930 C.ar 1 UNL1 0.3227 10 C 1.8342 2.4204 0.8439 C.3 1 UNL1 -0.0470 11 C 1.6034 -2.5160 0.9154 C.3 1 UNL1 -0.0489 12 C 1.6742 -0.0613 0.9708 C.ar 1 UNL1 0.6996 13 C -0.5286 -1.2592 0.7990 C.ar 1 UNL1 0.6354 14 C 2.0858 2.7668 -0.6324 C.3 1 UNL1 -0.2997 15 C 1.9461 -2.9063 -0.5316 C.3 1 UNL1 -0.2941 16 C 2.9225 4.0462 -0.7346 C.3 1 UNL1 -0.2426 17 C -3.5630 -0.4198 0.4598 C.3 1 UNL1 -0.2160 18 C -2.4259 1.8533 0.5572 C.ar 1 UNL1 0.1697 19 C 2.6820 -4.2502 -0.5519 C.3 1 UNL1 -0.2455 20 C 3.1601 4.4162 -2.1987 C.3 1 UNL1 -0.4382 21 C 3.0113 -4.6615 -1.9869 C.3 1 UNL1 -0.4381 22 C -4.2978 -0.1524 -0.8598 C.2 1 UNL1 0.4832 23 C -4.8112 -1.3528 -1.5748 C.3 1 UNL1 -0.5452 24 H 2.7971 2.2632 1.3853 H 1 UNL1 0.1664 25 H 1.2863 3.2483 1.3550 H 1 UNL1 0.1654 26 H 2.5296 -2.4260 1.5303 H 1 UNL1 0.1639 27 H 0.9596 -3.2928 1.3917 H 1 UNL1 0.1629 28 H 1.1199 2.8985 -1.1597 H 1 UNL1 0.1581 29 H 2.6024 1.9289 -1.1385 H 1 UNL1 0.1522 30 H 2.5708 -2.1200 -0.9981 H 1 UNL1 0.1539 31 H 1.0212 -2.9664 -1.1368 H 1 UNL1 0.1509 32 H 2.4102 4.8789 -0.2150 H 1 UNL1 0.1366 33 H 3.8921 3.9103 -0.2182 H 1 UNL1 0.1355 34 H -4.2782 -0.2838 1.3087 H 1 UNL1 0.1801 35 H -3.2121 -1.4868 0.5206 H 1 UNL1 0.2158 36 H -3.3109 2.4636 0.4221 H 1 UNL1 0.2122 37 H 3.6126 -4.1831 0.0441 H 1 UNL1 0.1372 38 H 2.0638 -5.0309 -0.0691 H 1 UNL1 0.1346 39 H 2.2149 4.5891 -2.7263 H 1 UNL1 0.1453 40 H 3.7574 5.3299 -2.2864 H 1 UNL1 0.1380 41 H 3.6943 3.6215 -2.7315 H 1 UNL1 0.1439 42 H 3.6509 -3.9198 -2.4792 H 1 UNL1 0.1449 43 H 3.5386 -5.6211 -2.0144 H 1 UNL1 0.1392 44 H 2.1039 -4.7671 -2.5922 H 1 UNL1 0.1425 45 H -5.4518 -1.0742 -2.4277 H 1 UNL1 0.1867 46 H -3.9803 -1.9540 -1.9834 H 1 UNL1 0.1934 47 H -5.3984 -2.0146 -0.9234 H 1 UNL1 0.1786 @BOND 1 41 20 1 2 39 20 1 3 44 21 1 4 42 21 1 5 45 23 1 6 40 20 1 7 20 16 1 8 43 21 1 9 21 19 1 10 46 23 1 11 23 47 1 12 23 22 1 13 3 22 2 14 28 14 1 15 29 14 1 16 31 15 1 17 30 15 1 18 22 17 1 19 16 14 1 20 16 33 1 21 16 32 1 22 14 10 1 23 19 15 1 24 19 38 1 25 19 37 1 26 15 11 1 27 36 18 1 28 17 35 1 29 17 6 1 30 17 34 1 31 18 6 ar 32 18 7 ar 33 6 8 ar 34 7 9 ar 35 8 9 ar 36 8 13 ar 37 2 13 2 38 9 4 ar 39 13 5 ar 40 10 4 1 41 10 25 1 42 10 24 1 43 11 5 1 44 11 27 1 45 11 26 1 46 5 12 ar 47 4 12 ar 48 12 1 2