@MOLECULE 5-[3,5-dimethoxy-4-(methylsulfanyl)benzyl]-2,4-pyrimidinediamine 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.8563 0.7658 0.9397 S.3 1 UNL1111111111 0.0833 2 O -1.6546 2.3893 -0.0172 O.3 1 UNL1111111111 -0.2835 3 O -3.2494 -1.9343 0.2420 O.3 1 UNL1111111111 -0.2655 4 N 3.6966 -0.2991 1.2676 N.ar 1 UNL1111111111 -0.6267 5 N 4.5040 0.6198 -0.8390 N.ar 1 UNL1111111111 -0.5650 6 N 1.8216 -1.6406 1.3688 N.pl3 1 UNL1111111111 -0.5815 7 N 5.6471 0.9812 1.1753 N.pl3 1 UNL1111111111 -0.5870 8 C 1.3092 -1.2541 -1.5365 C.3 1 UNL1111111111 -0.2545 9 C 0.0077 -0.7426 -0.9810 C.ar 1 UNL1111111111 0.1656 10 C 2.4708 -0.6787 -0.8041 C.ar 1 UNL1111111111 -0.3445 11 C -0.9974 -1.6490 -0.6405 C.ar 1 UNL1111111111 -0.4369 12 C -0.1696 0.6249 -0.7915 C.ar 1 UNL1111111111 -0.4004 13 C -1.3664 1.0858 -0.2330 C.ar 1 UNL1111111111 0.3355 14 C -2.1916 -1.1628 -0.0976 C.ar 1 UNL1111111111 0.3319 15 C -2.3934 0.2054 0.1397 C.ar 1 UNL1111111111 -0.3567 16 C 2.6480 -0.8594 0.5989 C.ar 1 UNL1111111111 0.4765 17 C 3.4451 0.0744 -1.4616 C.ar 1 UNL1111111111 0.1744 18 C 4.5902 0.4133 0.5188 C.ar 1 UNL1111111111 0.5604 19 C -0.6236 3.3375 -0.2729 C.3 1 UNL1111111111 -0.2075 20 C -3.1125 -3.3419 0.0853 C.3 1 UNL1111111111 -0.2153 21 C -4.6955 1.7111 -0.3764 C.3 1 UNL1111111111 -0.4906 22 H 1.3546 -2.3664 -1.5049 H 1 UNL1111111111 0.1606 23 H 1.3569 -1.0054 -2.6224 H 1 UNL1111111111 0.1682 24 H -0.8581 -2.7068 -0.8231 H 1 UNL1111111111 0.1729 25 H 0.6255 1.3096 -1.0669 H 1 UNL1111111111 0.1820 26 H 3.3948 0.2626 -2.5433 H 1 UNL1111111111 0.1714 27 H 0.9062 -1.8766 1.0322 H 1 UNL1111111111 0.3167 28 H 1.9538 -1.6453 2.3647 H 1 UNL1111111111 0.3151 29 H -0.3726 3.3644 -1.3375 H 1 UNL1111111111 0.1371 30 H 0.2588 3.1352 0.3433 H 1 UNL1111111111 0.1424 31 H -1.0999 4.2776 0.0380 H 1 UNL1111111111 0.1551 32 H -2.3053 -3.7328 0.7111 H 1 UNL1111111111 0.1351 33 H -2.9739 -3.6086 -0.9667 H 1 UNL1111111111 0.1362 34 H -4.0864 -3.7022 0.4466 H 1 UNL1111111111 0.1566 35 H -4.9725 1.0708 -1.2185 H 1 UNL1111111111 0.1587 36 H -4.0650 2.5254 -0.7490 H 1 UNL1111111111 0.1655 37 H -5.6085 2.1430 0.0493 H 1 UNL1111111111 0.1675 38 H 6.3370 1.4913 0.6637 H 1 UNL1111111111 0.3239 39 H 5.7660 0.8351 2.1561 H 1 UNL1111111111 0.3230 @BOND 1 1 15 1 2 1 21 1 3 2 13 1 4 2 19 1 5 3 14 1 6 3 20 1 7 4 16 ar 8 4 18 ar 9 5 17 ar 10 5 18 ar 11 6 16 1 12 6 27 1 13 6 28 1 14 7 18 1 15 7 38 1 16 7 39 1 17 8 9 1 18 8 10 1 19 8 22 1 20 8 23 1 21 9 11 ar 22 9 12 ar 23 10 16 ar 24 10 17 ar 25 11 14 ar 26 11 24 1 27 12 13 ar 28 12 25 1 29 13 15 ar 30 14 15 ar 31 17 26 1 32 19 29 1 33 19 30 1 34 19 31 1 35 20 32 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 21 37 1