@MOLECULE 7-isobutyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione 33 34 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1546 -2.2871 0.6571 O.2 1 UNL1 -0.5062 2 O 3.7120 -0.1553 -0.5085 O.2 1 UNL1 -0.4997 3 N -1.4775 0.5172 0.7124 N.ar 1 UNL1 -0.1653 4 N 1.8965 1.1837 -0.1794 N.ar 1 UNL1 -0.4105 5 N 1.7661 -1.2165 0.0585 N.ar 1 UNL1 -0.5224 6 N -0.2417 2.3647 0.2619 N.ar 1 UNL1 -0.4376 7 C -2.6138 -0.3559 0.9581 C.3 1 UNL1 -0.1144 8 C -3.4402 -0.6517 -0.3213 C.3 1 UNL1 -0.0702 9 C -0.1868 0.0780 0.4263 C.ar 1 UNL1 -0.2854 10 C 0.5644 1.2513 0.1489 C.ar 1 UNL1 0.3076 11 C 0.3954 -1.2361 0.4095 C.ar 1 UNL1 0.6329 12 C -1.4760 1.8897 0.5942 C.ar 1 UNL1 0.1237 13 C -2.5828 -1.3407 -1.3819 C.3 1 UNL1 -0.4588 14 C -4.0768 0.6207 -0.8826 C.3 1 UNL1 -0.4615 15 C 2.5357 -0.0701 -0.2251 C.ar 1 UNL1 0.6992 16 C 2.6578 2.4098 -0.4333 C.3 1 UNL1 -0.2044 17 C 2.4989 -2.4921 -0.0001 C.3 1 UNL1 -0.2075 18 H -3.2650 0.1047 1.7352 H 1 UNL1 0.1504 19 H -2.2354 -1.3258 1.3789 H 1 UNL1 0.1890 20 H -4.2578 -1.3540 -0.0134 H 1 UNL1 0.1421 21 H -2.3377 2.5178 0.7607 H 1 UNL1 0.1964 22 H -3.1873 -1.6655 -2.2353 H 1 UNL1 0.1481 23 H -1.7995 -0.6783 -1.7694 H 1 UNL1 0.1540 24 H -2.0767 -2.2297 -0.9773 H 1 UNL1 0.1674 25 H -4.7445 0.3854 -1.7210 H 1 UNL1 0.1531 26 H -4.6725 1.1478 -0.1314 H 1 UNL1 0.1400 27 H -3.3229 1.3168 -1.2703 H 1 UNL1 0.1537 28 H 2.1572 3.0094 -1.2173 H 1 UNL1 0.1625 29 H 3.6853 2.1693 -0.7670 H 1 UNL1 0.1761 30 H 2.7147 3.0235 0.4851 H 1 UNL1 0.1573 31 H 1.8164 -3.3408 0.1958 H 1 UNL1 0.1757 32 H 3.3063 -2.5053 0.7545 H 1 UNL1 0.1563 33 H 2.9545 -2.6257 -0.9984 H 1 UNL1 0.1583 @BOND 1 22 13 1 2 23 13 1 3 25 14 1 4 13 24 1 5 13 8 1 6 27 14 1 7 28 16 1 8 33 17 1 9 14 8 1 10 14 26 1 11 29 16 1 12 2 15 2 13 16 4 1 14 16 30 1 15 8 20 1 16 8 7 1 17 15 4 ar 18 15 5 ar 19 4 10 ar 20 17 5 1 21 17 31 1 22 17 32 1 23 5 11 ar 24 10 6 ar 25 10 9 ar 26 6 12 ar 27 11 9 ar 28 11 1 2 29 9 3 ar 30 12 3 ar 31 12 21 1 32 3 7 1 33 7 19 1 34 7 18 1