@MOLECULE 6-ethyl-5-{3-[3-methoxy-5-(4-pyridinyl)phenyl]-1-butyn-1-yl}-2,4-pyrimidinediamine 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5116 -1.5808 -1.1943 N.ar 1 UNL1111111111 -0.6404 2 C 5.6346 -0.8058 -1.1496 C.ar 1 UNL1111111111 0.5775 3 N 5.7317 0.4333 -0.5541 N.ar 1 UNL1111111111 -0.5923 4 C 4.6185 0.9344 0.0064 C.ar 1 UNL1111111111 0.3649 5 C 3.3954 0.2301 0.0087 C.ar 1 UNL1111111111 -0.3674 6 C 3.3921 -1.0597 -0.6098 C.ar 1 UNL1111111111 0.5027 7 C -5.7410 0.0706 0.0302 C.ar 1 UNL1111111111 -0.2491 8 N 6.7608 -1.2996 -1.7440 N.pl3 1 UNL1111111111 -0.5783 9 C 4.7470 2.2910 0.6383 C.3 1 UNL1111111111 -0.2720 10 N 2.2819 -1.8503 -0.6642 N.pl3 1 UNL1111111111 -0.5755 11 C 2.2281 0.7481 0.5634 C.1 1 UNL1111111111 -0.0300 12 C 1.1831 1.1626 1.0213 C.1 1 UNL1111111111 -0.1441 13 C -0.0964 1.5806 1.5256 C.3 1 UNL1111111111 -0.0520 14 C -0.0724 1.7283 3.0566 C.3 1 UNL1111111111 -0.4308 15 C -1.1270 0.5425 1.1293 C.ar 1 UNL1111111111 0.0968 16 C -0.8676 -0.8064 1.3448 C.ar 1 UNL1111111111 -0.2864 17 C -1.8149 -1.7533 0.9304 C.ar 1 UNL1111111111 0.2688 18 C -3.0143 -1.3773 0.3289 C.ar 1 UNL1111111111 -0.3162 19 C -3.2545 -0.0155 0.1307 C.ar 1 UNL1111111111 0.0535 20 C -2.3223 0.9430 0.5242 C.ar 1 UNL1111111111 -0.2540 21 C -4.5026 0.4042 -0.5223 C.ar 1 UNL1111111111 0.0517 22 C -4.4608 1.1375 -1.7104 C.ar 1 UNL1111111111 -0.2447 23 C -5.6711 1.5081 -2.3075 C.ar 1 UNL1111111111 0.0558 24 N -6.8691 1.1902 -1.7816 N.ar 1 UNL1111111111 -0.3758 25 C -6.9008 0.4872 -0.6340 C.ar 1 UNL1111111111 0.0572 26 C 4.1069 3.3440 -0.2671 C.3 1 UNL1111111111 -0.4238 27 O -1.4153 -3.0301 1.1665 O.3 1 UNL1111111111 -0.3193 28 C -2.2964 -4.0719 0.7693 C.3 1 UNL1111111111 -0.1995 29 H -5.8028 -0.4932 0.9564 H 1 UNL1111111111 0.1715 30 H 6.7476 -2.1995 -2.1774 H 1 UNL1111111111 0.3226 31 H 7.6097 -0.7727 -1.7221 H 1 UNL1111111111 0.3242 32 H 4.2598 2.2880 1.6360 H 1 UNL1111111111 0.1616 33 H 5.8171 2.5383 0.8144 H 1 UNL1111111111 0.1705 34 H 2.3289 -2.7540 -1.0939 H 1 UNL1111111111 0.3215 35 H 1.4251 -1.5769 -0.2259 H 1 UNL1111111111 0.3239 36 H -0.3681 2.5787 1.0769 H 1 UNL1111111111 0.1630 37 H -1.0603 2.0025 3.4421 H 1 UNL1111111111 0.1483 38 H 0.2269 0.7919 3.5431 H 1 UNL1111111111 0.1562 39 H 0.6407 2.5010 3.3645 H 1 UNL1111111111 0.1504 40 H 0.0496 -1.1331 1.8306 H 1 UNL1111111111 0.1807 41 H -3.7469 -2.1092 0.0090 H 1 UNL1111111111 0.1695 42 H -2.5270 1.9979 0.3595 H 1 UNL1111111111 0.1663 43 H -3.5105 1.4084 -2.1633 H 1 UNL1111111111 0.1752 44 H -5.6993 2.0815 -3.2414 H 1 UNL1111111111 0.1705 45 H -7.8997 0.2567 -0.2459 H 1 UNL1111111111 0.1694 46 H 4.1588 4.3390 0.1872 H 1 UNL1111111111 0.1449 47 H 4.6148 3.3935 -1.2386 H 1 UNL1111111111 0.1529 48 H 3.0494 3.1174 -0.4583 H 1 UNL1111111111 0.1556 49 H -2.4561 -4.0572 -0.3135 H 1 UNL1111111111 0.1365 50 H -1.7394 -4.9713 1.0652 H 1 UNL1111111111 0.1527 51 H -3.2432 -4.0129 1.3146 H 1 UNL1111111111 0.1350 @BOND 1 1 6 ar 2 2 1 ar 3 3 2 ar 4 3 4 ar 5 4 5 ar 6 5 11 1 7 5 6 ar 8 6 10 1 9 7 21 ar 10 7 29 1 11 8 2 1 12 8 30 1 13 8 31 1 14 9 4 1 15 9 32 1 16 9 33 1 17 10 34 1 18 10 35 1 19 11 12 3 20 12 13 1 21 13 14 1 22 13 36 1 23 14 37 1 24 14 38 1 25 14 39 1 26 15 13 1 27 16 15 ar 28 16 40 1 29 17 16 ar 30 18 17 ar 31 18 19 ar 32 18 41 1 33 19 20 ar 34 20 15 ar 35 20 42 1 36 21 19 1 37 21 22 ar 38 22 43 1 39 23 22 ar 40 23 44 1 41 24 23 ar 42 25 7 ar 43 25 24 ar 44 25 45 1 45 26 9 1 46 26 46 1 47 26 47 1 48 26 48 1 49 27 17 1 50 27 28 1 51 28 49 1 52 28 50 1 53 28 51 1