@MOLECULE n~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-n~6~-[4-(1-piperazinyl)phenyl]-1h-pyrazolo[3,4-d]pyrimidine-3,6-diamine 76 80 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1567 5.9564 -0.5229 C.3 1 UNL1111 -0.1878 2 O 3.6368 4.6699 -0.2702 O.3 1 UNL1111 -0.4152 3 C 4.3789 3.8370 0.6092 C.3 1 UNL1111 0.3224 4 C 5.7616 3.5217 0.0299 C.3 1 UNL1111 -0.5051 5 C 4.4943 4.4655 2.0022 C.3 1 UNL1111 -0.5092 6 C 3.4867 2.5770 0.6788 C.3 1 UNL1111 -0.3324 7 C 3.1183 2.0845 -0.7300 C.3 1 UNL1111 -0.0320 8 N 2.5447 0.7417 -0.6846 N.ar 1 UNL1111 -0.1643 9 C 1.2363 0.3845 -0.4651 C.ar 1 UNL1111 0.3446 10 C 1.2144 -1.0405 -0.1996 C.ar 1 UNL1111 -0.4213 11 C 2.6099 -1.4173 -0.2106 C.ar 1 UNL1111 0.3104 12 N 3.0857 -2.7132 -0.0718 N.pl3 1 UNL1111 -0.4655 13 C 4.5018 -2.9058 0.0567 C.ar 1 UNL1111 0.0854 14 C 5.0641 -3.2128 1.3078 C.ar 1 UNL1111 0.0035 15 C 4.2200 -3.2677 2.5364 C.3 1 UNL1111 -0.4493 16 C 6.4341 -3.4574 1.3950 C.ar 1 UNL1111 -0.1946 17 C 7.2351 -3.3867 0.2582 C.ar 1 UNL1111 -0.1286 18 C 6.6750 -3.0762 -0.9765 C.ar 1 UNL1111 -0.1999 19 C 5.3040 -2.8347 -1.0952 C.ar 1 UNL1111 0.0735 20 C 4.7231 -2.4978 -2.4225 C.3 1 UNL1111 -0.4487 21 N 3.3870 -0.3336 -0.4630 N.ar 1 UNL1111 -0.3233 22 C -0.0445 -1.6287 -0.0597 C.ar 1 UNL1111 0.2261 23 N -1.1569 -0.8990 -0.1456 N.ar 1 UNL1111 -0.5276 24 N 0.1279 1.1572 -0.5398 N.ar 1 UNL1111 -0.5713 25 C -1.0431 0.4664 -0.3763 C.ar 1 UNL1111 0.5463 26 N -2.1682 1.2485 -0.4607 N.pl3 1 UNL1111 -0.4541 27 C -3.4993 0.8004 -0.2648 C.ar 1 UNL1111 0.1503 28 C -4.3915 1.6852 0.3649 C.ar 1 UNL1111 -0.1767 29 C -5.7209 1.3282 0.5209 C.ar 1 UNL1111 -0.1894 30 C -6.1868 0.0860 0.0480 C.ar 1 UNL1111 0.1622 31 C -5.2867 -0.7901 -0.5749 C.ar 1 UNL1111 -0.2299 32 C -3.9498 -0.4392 -0.7275 C.ar 1 UNL1111 -0.1169 33 N -7.5426 -0.2473 0.3242 N.pl3 1 UNL1111 -0.4207 34 C -7.9127 -1.6633 0.1127 C.3 1 UNL1111 -0.1502 35 C -9.3199 -1.8976 0.7219 C.3 1 UNL1111 -0.1178 36 N -10.3446 -1.0044 0.1490 N.3 1 UNL1111 -0.5158 37 C -9.9210 0.4005 0.3014 C.3 1 UNL1111 -0.1188 38 C -8.5212 0.6716 -0.3061 C.3 1 UNL1111 -0.1426 39 H 5.1537 5.9061 -0.9681 H 1 UNL1111 0.1183 40 H 3.4379 6.3680 -1.2440 H 1 UNL1111 0.1413 41 H 4.1654 6.5642 0.3861 H 1 UNL1111 0.1176 42 H 6.4705 4.3386 0.1879 H 1 UNL1111 0.1429 43 H 6.1888 2.6225 0.4908 H 1 UNL1111 0.1633 44 H 5.7046 3.3404 -1.0505 H 1 UNL1111 0.1602 45 H 3.5183 4.8291 2.3467 H 1 UNL1111 0.1603 46 H 4.8596 3.7381 2.7349 H 1 UNL1111 0.1559 47 H 5.1833 5.3145 2.0133 H 1 UNL1111 0.1463 48 H 4.0147 1.7815 1.2399 H 1 UNL1111 0.1680 49 H 2.5625 2.8019 1.2460 H 1 UNL1111 0.1618 50 H 2.3652 2.7659 -1.1999 H 1 UNL1111 0.1780 51 H 4.0162 2.0601 -1.3920 H 1 UNL1111 0.1664 52 H 2.5193 -3.3157 0.5229 H 1 UNL1111 0.3024 53 H 3.5008 -4.0982 2.5013 H 1 UNL1111 0.1541 54 H 4.8187 -3.4098 3.4474 H 1 UNL1111 0.1582 55 H 3.6555 -2.3322 2.6771 H 1 UNL1111 0.1659 56 H 6.8821 -3.6971 2.3562 H 1 UNL1111 0.1520 57 H 8.3042 -3.5732 0.3372 H 1 UNL1111 0.1457 58 H 7.3084 -3.0179 -1.8589 H 1 UNL1111 0.1545 59 H 4.5232 -1.4113 -2.4862 H 1 UNL1111 0.1849 60 H 5.3796 -2.7623 -3.2583 H 1 UNL1111 0.1468 61 H 3.7554 -2.9986 -2.5850 H 1 UNL1111 0.1706 62 H -0.1806 -2.7034 0.1200 H 1 UNL1111 0.1756 63 H -2.0182 2.2554 -0.5435 H 1 UNL1111 0.3354 64 H -4.0406 2.6436 0.7438 H 1 UNL1111 0.1593 65 H -6.4056 1.9990 1.0367 H 1 UNL1111 0.1616 66 H -5.6177 -1.7531 -0.9550 H 1 UNL1111 0.1571 67 H -3.2566 -1.1361 -1.2068 H 1 UNL1111 0.1900 68 H -7.9063 -1.9546 -0.9582 H 1 UNL1111 0.1204 69 H -7.1728 -2.3039 0.6426 H 1 UNL1111 0.1543 70 H -9.6336 -2.9503 0.5709 H 1 UNL1111 0.1381 71 H -9.2848 -1.7222 1.8217 H 1 UNL1111 0.1603 72 H -10.5164 -1.2283 -0.8298 H 1 UNL1111 0.2481 73 H -10.6790 1.0599 -0.1684 H 1 UNL1111 0.1381 74 H -9.9107 0.6406 1.3896 H 1 UNL1111 0.1596 75 H -8.2249 1.7216 -0.0987 H 1 UNL1111 0.1487 76 H -8.5480 0.5543 -1.4097 H 1 UNL1111 0.1227 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 42 1 10 4 43 1 11 4 44 1 12 5 45 1 13 5 46 1 14 5 47 1 15 6 7 1 16 6 48 1 17 6 49 1 18 7 8 1 19 7 50 1 20 7 51 1 21 8 9 ar 22 8 21 ar 23 9 10 ar 24 9 24 ar 25 10 11 ar 26 10 22 ar 27 11 12 1 28 11 21 ar 29 12 13 1 30 12 52 1 31 13 14 ar 32 13 19 ar 33 14 15 1 34 14 16 ar 35 15 53 1 36 15 54 1 37 15 55 1 38 16 17 ar 39 16 56 1 40 17 18 ar 41 17 57 1 42 18 19 ar 43 18 58 1 44 19 20 1 45 20 59 1 46 20 60 1 47 20 61 1 48 22 23 ar 49 22 62 1 50 23 25 ar 51 24 25 ar 52 25 26 1 53 26 27 1 54 26 63 1 55 27 28 ar 56 27 32 ar 57 28 29 ar 58 28 64 1 59 29 30 ar 60 29 65 1 61 30 31 ar 62 30 33 1 63 31 32 ar 64 31 66 1 65 32 67 1 66 33 34 1 67 33 38 1 68 34 35 1 69 34 68 1 70 34 69 1 71 35 36 1 72 35 70 1 73 35 71 1 74 36 37 1 75 36 72 1 76 37 38 1 77 37 73 1 78 37 74 1 79 38 75 1 80 38 76 1