@MOLECULE 6-ethyl-5-{3-[2-methoxy-5-(4-pyridinyl)phenyl]-1-propyn-1-yl}-2,4-pyrimidinediamine 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.8243 -1.0338 -1.9322 N.ar 1 UNL111111111 -0.6355 2 C -4.9844 -1.3113 -1.2651 C.ar 1 UNL111111111 0.5756 3 N -5.2399 -1.0231 0.0568 N.ar 1 UNL111111111 -0.5920 4 C -4.2521 -0.4465 0.7642 C.ar 1 UNL111111111 0.3627 5 C -3.0068 -0.1284 0.1866 C.ar 1 UNL111111111 -0.3565 6 C -2.8375 -0.4415 -1.1994 C.ar 1 UNL111111111 0.4950 7 C -3.8433 -1.1934 3.0881 C.3 1 UNL111111111 -0.4241 8 C 0.2108 4.1950 -1.1085 C.3 1 UNL111111111 -0.2086 9 N -5.9801 -1.9263 -1.9706 N.pl3 1 UNL111111111 -0.5804 10 N -1.6744 -0.1785 -1.8663 N.pl3 1 UNL111111111 -0.5823 11 C -0.9785 0.9269 1.4345 C.1 1 UNL111111111 -0.1111 12 C -1.9515 0.4460 0.8913 C.1 1 UNL111111111 -0.0507 13 C 6.4926 -1.5233 -0.0827 C.ar 1 UNL111111111 0.0578 14 C 4.7943 -3.0855 0.0840 C.ar 1 UNL111111111 0.0579 15 C 5.5795 -0.4631 -0.1063 C.ar 1 UNL111111111 -0.2599 16 C 3.8115 -2.0898 0.0678 C.ar 1 UNL111111111 -0.2549 17 C 3.2162 1.2397 -1.1071 C.ar 1 UNL111111111 -0.0817 18 C 2.2541 2.2467 -1.1591 C.ar 1 UNL111111111 -0.2906 19 C 2.2598 0.4086 0.9577 C.ar 1 UNL111111111 -0.1000 20 C -4.5489 -0.1605 2.2081 C.3 1 UNL111111111 -0.2699 21 C 0.2229 1.4894 1.9793 C.3 1 UNL111111111 -0.2116 22 N 6.1105 -2.8109 0.0097 N.ar 1 UNL111111111 -0.3801 23 O 0.2864 3.2176 -0.0801 O.3 1 UNL111111111 -0.2965 24 C 4.2150 -0.7550 -0.0302 C.ar 1 UNL111111111 0.0790 25 C 3.2188 0.3191 -0.0606 C.ar 1 UNL111111111 -0.1048 26 C 1.2963 1.4047 0.9293 C.ar 1 UNL111111111 -0.0746 27 C 1.3014 2.3189 -0.1460 C.ar 1 UNL111111111 0.2239 28 H -4.0366 -1.0051 4.1493 H 1 UNL111111111 0.1448 29 H -4.1882 -2.2102 2.8609 H 1 UNL111111111 0.1525 30 H -2.7555 -1.1711 2.9354 H 1 UNL111111111 0.1558 31 H 1.1013 4.8298 -1.1165 H 1 UNL111111111 0.1338 32 H 0.0414 3.7266 -2.0827 H 1 UNL111111111 0.1353 33 H -0.6726 4.7752 -0.8046 H 1 UNL111111111 0.1583 34 H -5.8530 -2.1393 -2.9380 H 1 UNL111111111 0.3222 35 H -6.8539 -2.1278 -1.5296 H 1 UNL111111111 0.3240 36 H -0.9427 0.3378 -1.4192 H 1 UNL111111111 0.3230 37 H -1.5921 -0.3893 -2.8409 H 1 UNL111111111 0.3211 38 H 7.5735 -1.3518 -0.1389 H 1 UNL111111111 0.1684 39 H 4.5354 -4.1484 0.1580 H 1 UNL111111111 0.1699 40 H 5.9246 0.5640 -0.1745 H 1 UNL111111111 0.1695 41 H 2.7574 -2.3488 0.1208 H 1 UNL111111111 0.1751 42 H 3.9637 1.1668 -1.8975 H 1 UNL111111111 0.1561 43 H 2.2609 2.9541 -1.9813 H 1 UNL111111111 0.1645 44 H 2.2721 -0.3161 1.7735 H 1 UNL111111111 0.1654 45 H -4.2109 0.8653 2.4659 H 1 UNL111111111 0.1622 46 H -5.6454 -0.1848 2.3930 H 1 UNL111111111 0.1698 47 H 0.0617 2.5547 2.2851 H 1 UNL111111111 0.1754 48 H 0.5294 0.9631 2.9149 H 1 UNL111111111 0.1668 @BOND 1 2 1 ar 2 2 9 1 3 3 2 ar 4 4 3 ar 5 4 5 ar 6 5 6 ar 7 6 1 ar 8 6 10 1 9 7 20 1 10 7 28 1 11 7 29 1 12 7 30 1 13 8 31 1 14 8 32 1 15 8 33 1 16 9 34 1 17 9 35 1 18 10 36 1 19 10 37 1 20 11 12 3 21 12 5 1 22 13 22 ar 23 13 38 1 24 14 39 1 25 15 13 ar 26 15 24 ar 27 15 40 1 28 16 14 ar 29 16 41 1 30 17 25 ar 31 17 42 1 32 18 17 ar 33 18 27 ar 34 18 43 1 35 19 44 1 36 20 4 1 37 20 45 1 38 20 46 1 39 21 11 1 40 21 47 1 41 21 48 1 42 22 14 ar 43 23 8 1 44 23 27 1 45 24 16 ar 46 25 19 ar 47 25 24 1 48 26 19 ar 49 26 21 1 50 27 26 ar