@MOLECULE 7-isobutyl-5-methyl-3-(1-methyl-1h-imidazol-5-yl)-2-(1-naphthylmethyl)-2h-pyrazolo[3,4-d]pyrimidine-4,6(5h,7h)-dione 59 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.1992 -0.0357 1.3202 O.2 1 UNL1 -0.5101 2 O -1.8564 3.0088 0.7977 O.2 1 UNL1 -0.5009 3 N -3.2336 -0.8554 0.5067 N.ar 1 UNL1 -0.4356 4 N 0.0951 -0.6721 -0.6309 N.ar 1 UNL1 -0.0754 5 N -3.4907 1.4709 1.1079 N.ar 1 UNL1 -0.5274 6 N -1.0290 -1.4289 -0.4274 N.ar 1 UNL1 -0.3310 7 N 0.8949 2.8137 -1.0038 N.ar 1 UNL1 -0.1756 8 N 2.8685 2.8281 0.0644 N.ar 1 UNL1 -0.3770 9 C -1.9516 -0.5676 0.0929 C.ar 1 UNL1 0.3040 10 C -1.3938 0.7514 0.2142 C.ar 1 UNL1 -0.3970 11 C -3.8469 -2.1499 0.1676 C.3 1 UNL1 -0.0682 12 C -0.0607 0.6356 -0.2348 C.ar 1 UNL1 0.1934 13 C -4.1351 -2.2773 -1.3475 C.3 1 UNL1 -0.0919 14 C 1.2831 -1.3430 -1.1623 C.3 1 UNL1 -0.0740 15 C -4.0541 0.1906 0.9886 C.ar 1 UNL1 0.7085 16 C -2.1781 1.8448 0.7133 C.ar 1 UNL1 0.6502 17 C 0.9788 1.6184 -0.2859 C.ar 1 UNL1 -0.1008 18 C 2.2962 -1.6030 -0.0778 C.ar 1 UNL1 -0.0738 19 C -4.6281 -3.7001 -1.6254 C.3 1 UNL1 -0.4521 20 C -5.1746 -1.2495 -1.7958 C.3 1 UNL1 -0.4528 21 C 3.6439 -1.1546 -0.2100 C.ar 1 UNL1 -0.0030 22 C -4.3727 2.5209 1.6428 C.3 1 UNL1 -0.2079 23 C 2.2224 1.6572 0.3757 C.ar 1 UNL1 -0.0110 24 C 1.8926 -2.2791 1.0491 C.ar 1 UNL1 -0.1199 25 C 4.5382 -1.3891 0.8605 C.ar 1 UNL1 -0.0088 26 C 2.0556 3.5259 -0.7630 C.ar 1 UNL1 0.0761 27 C -0.2561 3.2679 -1.7562 C.3 1 UNL1 -0.2602 28 C 4.1285 -0.4659 -1.3573 C.ar 1 UNL1 -0.1645 29 C 2.7958 -2.5186 2.1105 C.ar 1 UNL1 -0.1534 30 C 4.0902 -2.0785 2.0210 C.ar 1 UNL1 -0.1384 31 C 5.8788 -0.9204 0.7745 C.ar 1 UNL1 -0.1466 32 C 5.4240 -0.0221 -1.4182 C.ar 1 UNL1 -0.1176 33 C 6.3121 -0.2483 -0.3378 C.ar 1 UNL1 -0.1429 34 H -4.7889 -2.2663 0.7550 H 1 UNL1 0.1735 35 H -3.1471 -2.9554 0.4940 H 1 UNL1 0.1572 36 H -3.1839 -2.1059 -1.9102 H 1 UNL1 0.1490 37 H 1.6919 -0.7085 -1.9871 H 1 UNL1 0.1651 38 H 0.9714 -2.3163 -1.6300 H 1 UNL1 0.1911 39 H -4.8322 -3.8431 -2.6926 H 1 UNL1 0.1466 40 H -4.7946 -0.2259 -1.7027 H 1 UNL1 0.1440 41 H -5.4594 -1.3990 -2.8421 H 1 UNL1 0.1436 42 H -6.0882 -1.3083 -1.1901 H 1 UNL1 0.1583 43 H -3.8827 -4.4488 -1.3350 H 1 UNL1 0.1441 44 H -5.5555 -3.9196 -1.0845 H 1 UNL1 0.1485 45 H -5.0728 2.1021 2.3891 H 1 UNL1 0.1650 46 H -3.7693 3.3102 2.1316 H 1 UNL1 0.1723 47 H -4.9601 2.9818 0.8303 H 1 UNL1 0.1459 48 H 2.6580 0.9287 1.0365 H 1 UNL1 0.1904 49 H 0.8611 -2.6297 1.1472 H 1 UNL1 0.1749 50 H 2.2732 4.4922 -1.1815 H 1 UNL1 0.1873 51 H -0.8454 2.4151 -2.1413 H 1 UNL1 0.1668 52 H -0.9337 3.8650 -1.1016 H 1 UNL1 0.1957 53 H 0.0507 3.8944 -2.6105 H 1 UNL1 0.1545 54 H 3.4561 -0.2779 -2.1930 H 1 UNL1 0.1477 55 H 2.4420 -3.0476 2.9939 H 1 UNL1 0.1560 56 H 4.7946 -2.2458 2.8344 H 1 UNL1 0.1529 57 H 6.5491 -1.1005 1.6133 H 1 UNL1 0.1520 58 H 5.7861 0.5192 -2.2910 H 1 UNL1 0.1511 59 H 7.3320 0.1249 -0.4061 H 1 UNL1 0.1518 @BOND 1 41 20 1 2 39 19 1 3 53 27 1 4 58 32 1 5 54 28 1 6 51 27 1 7 37 14 1 8 36 13 1 9 20 40 1 10 20 13 1 11 20 42 1 12 27 52 1 13 27 7 1 14 38 14 1 15 19 13 1 16 19 43 1 17 19 44 1 18 32 28 ar 19 32 33 ar 20 28 21 ar 21 13 11 1 22 50 26 1 23 14 4 1 24 14 18 1 25 7 26 ar 26 7 17 ar 27 26 8 ar 28 4 6 ar 29 4 12 ar 30 6 9 ar 31 59 33 1 32 33 31 ar 33 17 12 1 34 17 23 ar 35 12 10 ar 36 21 18 ar 37 21 25 ar 38 18 24 ar 39 8 23 ar 40 9 10 ar 41 9 3 ar 42 11 35 1 43 11 3 1 44 11 34 1 45 10 16 ar 46 23 48 1 47 3 15 ar 48 16 2 2 49 16 5 ar 50 31 25 ar 51 31 57 1 52 47 22 1 53 25 30 ar 54 15 5 ar 55 15 1 2 56 24 49 1 57 24 29 ar 58 5 22 1 59 22 46 1 60 22 45 1 61 30 29 ar 62 30 56 1 63 29 55 1