@MOLECULE 6-ethyl-5-{3-[3-(5-pyrimidinyl)phenyl]-1-propyn-1-yl}-2,4-pyrimidinediamine 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6487 2.5133 -1.0088 C.3 1 UNL111111111 -0.4242 2 C 4.4792 1.1823 -1.7408 C.3 1 UNL111111111 -0.2717 3 C 4.1858 0.0901 -0.7512 C.ar 1 UNL111111111 0.3658 4 N 5.1901 -0.7633 -0.4970 N.ar 1 UNL111111111 -0.5908 5 C 4.9469 -1.7771 0.4044 C.ar 1 UNL111111111 0.5780 6 N 5.9771 -2.6331 0.6680 N.pl3 1 UNL111111111 -0.5755 7 N 3.7650 -1.9958 1.0526 N.ar 1 UNL111111111 -0.6357 8 C 2.7531 -1.1223 0.7771 C.ar 1 UNL111111111 0.4995 9 N 1.5778 -1.3549 1.4295 N.pl3 1 UNL111111111 -0.5777 10 C 2.9200 -0.0364 -0.1402 C.ar 1 UNL111111111 -0.3706 11 C 1.8709 0.8425 -0.4036 C.1 1 UNL111111111 -0.0304 12 C 0.9490 1.6038 -0.6114 C.1 1 UNL111111111 -0.1343 13 C -0.1736 2.4705 -0.8183 C.3 1 UNL111111111 -0.2361 14 C -1.3063 2.0097 0.0616 C.ar 1 UNL111111111 0.0453 15 C -2.2623 1.1290 -0.4416 C.ar 1 UNL111111111 -0.1840 16 C -1.3682 2.4250 1.3924 C.ar 1 UNL111111111 -0.1697 17 C -2.3749 1.9364 2.2199 C.ar 1 UNL111111111 -0.1204 18 C -3.3112 1.0292 1.7297 C.ar 1 UNL111111111 -0.1723 19 C -3.2681 0.6229 0.3904 C.ar 1 UNL111111111 0.0108 20 C -4.2478 -0.3250 -0.1306 C.ar 1 UNL111111111 -0.1794 21 C -4.0146 -1.0790 -1.2980 C.ar 1 UNL111111111 0.0960 22 N -4.9175 -1.9498 -1.7815 N.ar 1 UNL111111111 -0.4167 23 C -6.0791 -2.0958 -1.1019 C.ar 1 UNL111111111 0.2158 24 N -6.3866 -1.4184 0.0252 N.ar 1 UNL111111111 -0.4191 25 C -5.4846 -0.5452 0.5033 C.ar 1 UNL111111111 0.0935 26 H 4.8648 3.3225 -1.7153 H 1 UNL111111111 0.1455 27 H 3.7396 2.7833 -0.4547 H 1 UNL111111111 0.1545 28 H 5.4761 2.4699 -0.2897 H 1 UNL111111111 0.1533 29 H 3.6547 1.2492 -2.4823 H 1 UNL111111111 0.1614 30 H 5.3989 0.9442 -2.3196 H 1 UNL111111111 0.1717 31 H 6.8550 -2.5176 0.2021 H 1 UNL111111111 0.3248 32 H 5.8471 -3.3995 1.2936 H 1 UNL111111111 0.3227 33 H 1.4936 -2.1353 2.0525 H 1 UNL111111111 0.3235 34 H 0.7771 -0.7806 1.2652 H 1 UNL111111111 0.3222 35 H 0.0981 3.5307 -0.5937 H 1 UNL111111111 0.1670 36 H -0.4765 2.4794 -1.8939 H 1 UNL111111111 0.1703 37 H -2.2105 0.8350 -1.4886 H 1 UNL111111111 0.1594 38 H -0.6290 3.1231 1.7830 H 1 UNL111111111 0.1575 39 H -2.4289 2.2601 3.2568 H 1 UNL111111111 0.1516 40 H -4.0724 0.6379 2.4012 H 1 UNL111111111 0.1530 41 H -3.0822 -0.9939 -1.8734 H 1 UNL111111111 0.1854 42 H -6.8207 -2.8101 -1.4927 H 1 UNL111111111 0.1981 43 H -5.7781 -0.0098 1.4167 H 1 UNL111111111 0.1821 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 29 1 6 2 30 1 7 3 2 1 8 3 10 ar 9 4 3 ar 10 5 4 ar 11 5 7 ar 12 6 5 1 13 6 31 1 14 6 32 1 15 7 8 ar 16 8 10 ar 17 8 9 1 18 9 33 1 19 9 34 1 20 10 11 1 21 11 12 3 22 12 13 1 23 13 14 1 24 13 35 1 25 13 36 1 26 14 16 ar 27 15 14 ar 28 15 19 ar 29 15 37 1 30 16 17 ar 31 16 38 1 32 17 39 1 33 18 17 ar 34 18 40 1 35 19 18 ar 36 20 19 1 37 20 25 ar 38 21 20 ar 39 21 41 1 40 22 21 ar 41 22 23 ar 42 23 24 ar 43 23 42 1 44 24 25 ar 45 25 43 1