@MOLECULE 5-[3-(2,5-dimethoxyphenyl)-1-propyn-1-yl]-6-propyl-2,4-pyrimidinediamine 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1134 -2.4406 -0.2454 N.ar 1 UNL1111111111 -0.6380 2 C 4.3267 -1.8125 -0.2374 C.ar 1 UNL1111111111 0.5769 3 N 4.5308 -0.4600 -0.0790 N.ar 1 UNL1111111111 -0.5923 4 C 3.4411 0.3157 0.0589 C.ar 1 UNL1111111111 0.3574 5 C 2.1368 -0.2193 0.0524 C.ar 1 UNL1111111111 -0.3533 6 C 2.0198 -1.6365 -0.1005 C.ar 1 UNL1111111111 0.4972 7 C 3.4432 4.0410 -0.8630 C.3 1 UNL1111111111 -0.4356 8 C -5.7638 -1.0026 -2.5211 C.3 1 UNL1111111111 -0.2034 9 C -2.4587 -0.2507 3.6409 C.3 1 UNL1111111111 -0.2083 10 N 5.4377 -2.5923 -0.3977 N.pl3 1 UNL1111111111 -0.5827 11 N 0.8087 -2.2667 -0.1209 N.pl3 1 UNL1111111111 -0.5791 12 C -0.0251 1.2203 0.2698 C.1 1 UNL1111111111 -0.1001 13 C 0.9939 0.5676 0.1774 C.1 1 UNL1111111111 -0.0560 14 C -4.5200 -0.8674 0.0130 C.ar 1 UNL1111111111 -0.2477 15 C -3.8641 -0.7073 1.2380 C.ar 1 UNL1111111111 -0.2248 16 C -3.0560 0.8205 -0.9749 C.ar 1 UNL1111111111 -0.2113 17 C 3.3074 2.5327 -1.0604 C.3 1 UNL1111111111 -0.2348 18 C -1.2591 1.9411 0.3822 C.3 1 UNL1111111111 -0.2170 19 C 3.6906 1.7855 0.2268 C.3 1 UNL1111111111 -0.2924 20 O -4.6379 -0.1593 -2.3307 O.3 1 UNL1111111111 -0.3117 21 O -2.0922 0.4544 2.4649 O.3 1 UNL1111111111 -0.2977 22 C -4.1112 -0.1063 -1.0740 C.ar 1 UNL1111111111 0.1937 23 C -2.4070 0.9810 0.2353 C.ar 1 UNL1111111111 -0.0099 24 C -2.8236 0.2051 1.3414 C.ar 1 UNL1111111111 0.1507 25 H 2.7746 4.4033 -0.0738 H 1 UNL1111111111 0.1424 26 H 4.4661 4.3187 -0.5852 H 1 UNL1111111111 0.1417 27 H 3.1923 4.5838 -1.7809 H 1 UNL1111111111 0.1394 28 H -6.6003 -0.6914 -1.8881 H 1 UNL1111111111 0.1321 29 H -6.0020 -0.8349 -3.5803 H 1 UNL1111111111 0.1513 30 H -5.5005 -2.0509 -2.3506 H 1 UNL1111111111 0.1320 31 H -3.4821 -0.0111 3.9432 H 1 UNL1111111111 0.1307 32 H -2.3199 -1.3283 3.5114 H 1 UNL1111111111 0.1327 33 H -1.7398 0.1410 4.3743 H 1 UNL1111111111 0.1538 34 H 5.3476 -3.5807 -0.5028 H 1 UNL1111111111 0.3212 35 H 6.3460 -2.1761 -0.3840 H 1 UNL1111111111 0.3237 36 H 0.7575 -3.2614 -0.2094 H 1 UNL1111111111 0.3198 37 H -0.0315 -1.7506 0.0500 H 1 UNL1111111111 0.3240 38 H -5.3327 -1.5812 -0.0662 H 1 UNL1111111111 0.1600 39 H -4.1810 -1.3017 2.0894 H 1 UNL1111111111 0.1600 40 H -2.7626 1.3901 -1.8556 H 1 UNL1111111111 0.1796 41 H 2.2679 2.2779 -1.3519 H 1 UNL1111111111 0.1504 42 H 3.9501 2.1934 -1.8956 H 1 UNL1111111111 0.1427 43 H -1.3206 2.4667 1.3704 H 1 UNL1111111111 0.1787 44 H -1.3186 2.7538 -0.3822 H 1 UNL1111111111 0.1678 45 H 3.1009 2.1689 1.0859 H 1 UNL1111111111 0.1656 46 H 4.7576 1.9764 0.4741 H 1 UNL1111111111 0.1710 @BOND 1 1 6 ar 2 2 1 ar 3 3 2 ar 4 3 4 ar 5 4 5 ar 6 5 13 1 7 5 6 ar 8 6 11 1 9 7 17 1 10 7 25 1 11 7 26 1 12 7 27 1 13 8 28 1 14 8 29 1 15 8 30 1 16 9 21 1 17 9 31 1 18 9 32 1 19 9 33 1 20 10 2 1 21 10 34 1 22 10 35 1 23 11 36 1 24 11 37 1 25 12 18 1 26 13 12 3 27 14 15 ar 28 14 22 ar 29 14 38 1 30 15 24 ar 31 15 39 1 32 16 23 ar 33 16 40 1 34 17 19 1 35 17 41 1 36 17 42 1 37 18 43 1 38 18 44 1 39 19 4 1 40 19 45 1 41 19 46 1 42 20 8 1 43 20 22 1 44 22 16 ar 45 23 18 1 46 24 21 1 47 24 23 ar