@MOLECULE 8-(2-chloro-3,4,5-trimethoxybenzyl)-9-(4-pentyn-1-yl)-9h-purin-6-amine 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 CL -0.6122 2.3584 -0.3189 Cl 1 UNL1111 -0.0143 2 C 0.7936 1.4280 -0.5161 C.ar 1 UNL1111 -0.1801 3 C 1.9718 1.8383 0.1369 C.ar 1 UNL1111 0.2310 4 O 1.8254 2.9753 0.8467 O.3 1 UNL1111 -0.2616 5 C 2.9951 3.5998 1.3661 C.3 1 UNL1111 -0.1948 6 C 3.1231 1.0545 0.0169 C.ar 1 UNL1111 -0.0520 7 O 4.2925 1.4755 0.5917 O.3 1 UNL1111 -0.2947 8 C 4.7223 0.6270 1.6577 C.3 1 UNL1111 -0.2119 9 C 3.0880 -0.1004 -0.7939 C.ar 1 UNL1111 0.2418 10 O 4.2675 -0.7626 -0.8428 O.3 1 UNL1111 -0.2811 11 C 4.2912 -1.9877 -1.5679 C.3 1 UNL1111 -0.2164 12 C 1.9187 -0.4854 -1.4460 C.ar 1 UNL1111 -0.3592 13 C 0.7580 0.2795 -1.2934 C.ar 1 UNL1111 0.0960 14 C -0.4940 -0.1540 -1.9903 C.3 1 UNL1111 -0.2705 15 C -1.7052 -0.1900 -1.1286 C.ar 1 UNL1111 0.2629 16 N -2.9112 0.2023 -1.5585 N.ar 1 UNL1111 -0.3691 17 C -3.7917 -0.0001 -0.5030 C.ar 1 UNL1111 -0.1908 18 C -5.1818 0.2242 -0.3176 C.ar 1 UNL1111 0.4654 19 N -5.9819 0.7313 -1.2929 N.pl3 1 UNL1111 -0.5595 20 C -3.0779 -0.5462 0.6157 C.ar 1 UNL1111 0.2709 21 N -3.6462 -0.8538 1.8127 N.ar 1 UNL1111 -0.5070 22 C -4.9666 -0.5979 1.8730 C.ar 1 UNL1111 0.2906 23 N -5.7472 -0.0850 0.8858 N.ar 1 UNL1111 -0.5756 24 N -1.7612 -0.6751 0.2046 N.ar 1 UNL1111 -0.3103 25 C -0.6805 -1.1376 1.0645 C.3 1 UNL1111 -0.0707 26 C -0.0844 -2.4546 0.5412 C.3 1 UNL1111 -0.2781 27 C 1.2416 -2.7486 1.2638 C.3 1 UNL1111 -0.2416 28 C 1.9086 -3.8634 0.6563 C.1 1 UNL1111 -0.0449 29 C 2.4782 -4.7935 0.1310 C.1 1 UNL1111 -0.2532 30 H 2.5923 4.5597 1.7183 H 1 UNL1111 0.1505 31 H 3.4039 3.0168 2.1961 H 1 UNL1111 0.1393 32 H 3.7475 3.7559 0.5856 H 1 UNL1111 0.1489 33 H 5.6124 1.1483 2.0285 H 1 UNL1111 0.1456 34 H 3.9566 0.5534 2.4340 H 1 UNL1111 0.1282 35 H 4.9937 -0.3643 1.2805 H 1 UNL1111 0.1418 36 H 5.3320 -2.3113 -1.4317 H 1 UNL1111 0.1534 37 H 3.6017 -2.7188 -1.1288 H 1 UNL1111 0.1460 38 H 4.0802 -1.8184 -2.6279 H 1 UNL1111 0.1397 39 H 1.9009 -1.3714 -2.0722 H 1 UNL1111 0.1772 40 H -0.6916 0.5506 -2.8474 H 1 UNL1111 0.2101 41 H -0.3648 -1.1496 -2.4790 H 1 UNL1111 0.1770 42 H -6.9546 0.8895 -1.1233 H 1 UNL1111 0.3210 43 H -5.5874 0.9871 -2.1773 H 1 UNL1111 0.3272 44 H -5.4790 -0.8254 2.8236 H 1 UNL1111 0.1968 45 H 0.1007 -0.3428 1.1339 H 1 UNL1111 0.1610 46 H -1.0825 -1.2783 2.1013 H 1 UNL1111 0.1809 47 H -0.7993 -3.2869 0.6887 H 1 UNL1111 0.1595 48 H 0.0855 -2.3969 -0.5515 H 1 UNL1111 0.1561 49 H 1.0513 -2.9417 2.3463 H 1 UNL1111 0.1682 50 H 1.9003 -1.8455 1.2351 H 1 UNL1111 0.1675 51 H 2.9545 -5.5914 -0.3047 H 1 UNL1111 0.1830 @BOND 1 1 2 1 2 2 3 ar 3 2 13 ar 4 3 4 1 5 3 6 ar 6 4 5 1 7 5 30 1 8 5 31 1 9 5 32 1 10 6 7 1 11 6 9 ar 12 7 8 1 13 8 33 1 14 8 34 1 15 8 35 1 16 9 10 1 17 9 12 ar 18 10 11 1 19 11 36 1 20 11 37 1 21 11 38 1 22 12 13 ar 23 12 39 1 24 13 14 1 25 14 15 1 26 14 40 1 27 14 41 1 28 15 16 ar 29 15 24 ar 30 16 17 ar 31 17 18 ar 32 17 20 ar 33 18 19 1 34 18 23 ar 35 19 42 1 36 19 43 1 37 20 21 ar 38 20 24 ar 39 21 22 ar 40 22 23 ar 41 22 44 1 42 24 25 1 43 25 26 1 44 25 45 1 45 25 46 1 46 26 27 1 47 26 47 1 48 26 48 1 49 27 28 1 50 27 49 1 51 27 50 1 52 28 29 3 53 29 51 1