@MOLECULE 2,2'-({9-isopropyl-6-[(4-methoxybenzyl)amino]-9h-purin-2-yl}imino)diethanol 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9551 2.5628 2.2021 O.3 1 UNL1111111111 -0.5526 2 O -2.1476 4.3655 -1.8629 O.3 1 UNL1111111111 -0.5544 3 O 7.6340 -0.3122 -0.1458 O.3 1 UNL1111111111 -0.3140 4 N -2.5164 -2.9224 -0.2265 N.ar 1 UNL1111111111 -0.3541 5 N -2.6674 1.8645 0.0327 N.pl3 1 UNL1111111111 -0.4229 6 N -2.7910 -0.4645 -0.0773 N.ar 1 UNL1111111111 -0.6288 7 N -0.2400 -3.0172 -0.2377 N.ar 1 UNL1111111111 -0.3209 8 N -0.6295 0.7120 0.0103 N.ar 1 UNL1111111111 -0.6650 9 N 1.4190 -0.4139 -0.0690 N.pl3 1 UNL1111111111 -0.4654 10 C -3.9105 -3.3717 -0.2731 C.3 1 UNL1111111111 0.1516 11 C -2.0754 -1.6119 -0.1513 C.ar 1 UNL1111111111 0.3427 12 C -0.6410 -1.6868 -0.1524 C.ar 1 UNL1111111111 -0.2666 13 C -2.0087 0.6640 -0.0074 C.ar 1 UNL1111111111 0.5694 14 C 0.0671 -0.4565 -0.0665 C.ar 1 UNL1111111111 0.4944 15 C -1.3542 -3.7383 -0.2864 C.ar 1 UNL1111111111 0.0950 16 C -4.6357 -2.9238 1.0034 C.3 1 UNL1111111111 -0.4762 17 C -4.5967 -2.7956 -1.5166 C.3 1 UNL1111111111 -0.4796 18 C -4.1321 1.8967 0.0207 C.3 1 UNL1111111111 -0.0912 19 C -1.9115 3.1091 0.1970 C.3 1 UNL1111111111 -0.0927 20 C 2.1379 0.8664 0.0418 C.3 1 UNL1111111111 -0.0451 21 C -4.7530 1.4478 1.3598 C.3 1 UNL1111111111 -0.0143 22 C -1.2580 3.5542 -1.1269 C.3 1 UNL1111111111 -0.0128 23 C 3.6091 0.5773 0.0187 C.ar 1 UNL1111111111 -0.1303 24 C 4.3025 0.5041 -1.1950 C.ar 1 UNL1111111111 -0.0719 25 C 4.2777 0.3363 1.2166 C.ar 1 UNL1111111111 -0.0705 26 C 5.6542 0.1986 -1.2110 C.ar 1 UNL1111111111 -0.2591 27 C 5.6361 0.0294 1.2261 C.ar 1 UNL1111111111 -0.3069 28 C 6.3140 -0.0323 0.0082 C.ar 1 UNL1111111111 0.2613 29 C 8.3864 -0.5630 1.0350 C.3 1 UNL1111111111 -0.2034 30 H -3.8981 -4.4938 -0.3319 H 1 UNL1111111111 0.1340 31 H -1.4125 -4.8117 -0.3607 H 1 UNL1111111111 0.1902 32 H -5.6827 -3.2385 0.9912 H 1 UNL1111111111 0.1530 33 H -4.1619 -3.3309 1.9031 H 1 UNL1111111111 0.1545 34 H -4.6204 -1.8257 1.0991 H 1 UNL1111111111 0.1811 35 H -4.1015 -3.1199 -2.4403 H 1 UNL1111111111 0.1535 36 H -5.6461 -3.1003 -1.5667 H 1 UNL1111111111 0.1530 37 H -4.5688 -1.6936 -1.5040 H 1 UNL1111111111 0.1828 38 H -4.4995 1.2226 -0.7941 H 1 UNL1111111111 0.1653 39 H -4.4751 2.9276 -0.2212 H 1 UNL1111111111 0.1571 40 H -1.1143 2.9615 0.9670 H 1 UNL1111111111 0.1643 41 H -2.5895 3.9084 0.5700 H 1 UNL1111111111 0.1535 42 H 1.9492 -1.2760 -0.1223 H 1 UNL1111111111 0.3424 43 H 1.8192 1.5468 -0.7855 H 1 UNL1111111111 0.1622 44 H 1.8313 1.3907 0.9813 H 1 UNL1111111111 0.1586 45 H -5.7786 1.0606 1.2102 H 1 UNL1111111111 0.1447 46 H -4.1458 0.6803 1.8694 H 1 UNL1111111111 0.1401 47 H -0.9303 2.6967 -1.7406 H 1 UNL1111111111 0.1444 48 H -0.3975 4.2235 -0.9437 H 1 UNL1111111111 0.1423 49 H 3.7675 0.6827 -2.1301 H 1 UNL1111111111 0.1612 50 H 3.7318 0.3780 2.1607 H 1 UNL1111111111 0.1560 51 H 6.2102 0.1331 -2.1433 H 1 UNL1111111111 0.1734 52 H 6.1392 -0.1627 2.1670 H 1 UNL1111111111 0.1630 53 H -4.1199 2.8311 2.6285 H 1 UNL1111111111 0.3123 54 H -2.8881 3.8328 -2.2082 H 1 UNL1111111111 0.3143 55 H 9.3973 -0.7322 0.6386 H 1 UNL1111111111 0.1557 56 H 8.0210 -1.4604 1.5449 H 1 UNL1111111111 0.1366 57 H 8.3789 0.3070 1.6982 H 1 UNL1111111111 0.1349 @BOND 1 1 21 1 2 1 53 1 3 2 22 1 4 2 54 1 5 3 28 1 6 3 29 1 7 4 10 1 8 4 11 ar 9 4 15 ar 10 5 13 1 11 5 18 1 12 5 19 1 13 6 11 ar 14 6 13 ar 15 7 12 ar 16 7 15 ar 17 8 13 ar 18 8 14 ar 19 9 14 1 20 9 20 1 21 9 42 1 22 10 16 1 23 10 17 1 24 10 30 1 25 11 12 ar 26 12 14 ar 27 15 31 1 28 16 32 1 29 16 33 1 30 16 34 1 31 17 35 1 32 17 36 1 33 17 37 1 34 18 21 1 35 18 38 1 36 18 39 1 37 19 22 1 38 19 40 1 39 19 41 1 40 20 23 1 41 20 43 1 42 20 44 1 43 21 45 1 44 21 46 1 45 22 47 1 46 22 48 1 47 23 24 ar 48 23 25 ar 49 24 26 ar 50 24 49 1 51 25 27 ar 52 25 50 1 53 26 28 ar 54 26 51 1 55 27 28 ar 56 27 52 1 57 29 55 1 58 29 56 1 59 29 57 1