@MOLECULE 1-{4-[4-amino-5-(3-methoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}-4-piperidinol 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.3303 2.1117 0.4047 N.pl3 1 UNL1111 -0.5789 2 C 4.0163 2.4722 0.3814 C.ar 1 UNL1111 0.4741 3 N 3.7413 3.7876 0.6294 N.ar 1 UNL1111 -0.5825 4 C 2.4473 4.1944 0.6317 C.ar 1 UNL1111 0.3000 5 C 2.9619 1.5614 0.1158 C.ar 1 UNL1111 -0.3121 6 C 2.8197 0.1683 -0.1847 C.ar 1 UNL1111 -0.0614 7 C 3.8885 -0.7959 -0.3700 C.ar 1 UNL1111 0.0803 8 C 4.8793 -0.5576 -1.3350 C.ar 1 UNL1111 -0.2497 9 C 5.8990 -1.4814 -1.5275 C.ar 1 UNL1111 -0.0655 10 C 5.9505 -2.6554 -0.7751 C.ar 1 UNL1111 -0.3128 11 C 4.9515 -2.8830 0.1704 C.ar 1 UNL1111 0.2603 12 O 4.8503 -3.9819 0.9641 O.3 1 UNL1111 -0.3153 13 C 5.8211 -5.0039 0.7870 C.3 1 UNL1111 -0.2039 14 C 3.9168 -1.9597 0.3910 C.ar 1 UNL1111 -0.2538 15 C 1.4644 -0.0940 -0.2953 C.ar 1 UNL1111 -0.0491 16 C 1.6369 2.1135 0.1665 C.ar 1 UNL1111 0.3229 17 N 1.3656 3.4232 0.4221 N.ar 1 UNL1111 -0.5264 18 N 0.7306 1.0920 -0.0891 N.ar 1 UNL1111 -0.2454 19 C -0.6792 1.1960 -0.1794 C.ar 1 UNL1111 0.1602 20 C -1.3783 0.3191 -1.0232 C.ar 1 UNL1111 -0.1988 21 C -2.7623 0.4078 -1.1003 C.ar 1 UNL1111 -0.1147 22 C -1.3647 2.1602 0.5686 C.ar 1 UNL1111 -0.1615 23 C -2.7504 2.2392 0.4767 C.ar 1 UNL1111 -0.1521 24 C -3.4528 1.3637 -0.3511 C.ar 1 UNL1111 -0.0234 25 C -4.9511 1.4653 -0.4603 C.3 1 UNL1111 -0.1327 26 N -5.5562 0.1098 -0.3842 N.3 1 UNL1111 -0.4209 27 C -6.9886 0.1586 -0.7726 C.3 1 UNL1111 -0.1117 28 C -7.5562 -1.2685 -0.8055 C.3 1 UNL1111 -0.3088 29 C -5.3907 -0.4638 0.9749 C.3 1 UNL1111 -0.1067 30 C -5.9076 -1.9111 0.9831 C.3 1 UNL1111 -0.3486 31 C -7.3840 -1.9306 0.5666 C.3 1 UNL1111 0.1710 32 O -7.8328 -3.2630 0.3760 O.3 1 UNL1111 -0.5712 33 H 6.0343 2.7916 0.6173 H 1 UNL1111 0.3218 34 H 5.6031 1.1573 0.2760 H 1 UNL1111 0.3234 35 H 2.2718 5.2645 0.8333 H 1 UNL1111 0.1935 36 H 4.8265 0.3401 -1.9481 H 1 UNL1111 0.1684 37 H 6.6651 -1.2942 -2.2798 H 1 UNL1111 0.1470 38 H 6.7501 -3.3675 -0.9381 H 1 UNL1111 0.1600 39 H 6.8226 -4.6394 1.0350 H 1 UNL1111 0.1339 40 H 5.4965 -5.7596 1.5161 H 1 UNL1111 0.1546 41 H 5.7818 -5.4108 -0.2282 H 1 UNL1111 0.1345 42 H 3.1598 -2.1628 1.1452 H 1 UNL1111 0.1817 43 H 0.9706 -1.0280 -0.4941 H 1 UNL1111 0.1836 44 H -0.8477 -0.4155 -1.6255 H 1 UNL1111 0.1663 45 H -3.3249 -0.2757 -1.7414 H 1 UNL1111 0.1759 46 H -0.8179 2.8567 1.2106 H 1 UNL1111 0.1941 47 H -3.2803 2.9930 1.0571 H 1 UNL1111 0.1551 48 H -5.3642 2.1621 0.3022 H 1 UNL1111 0.1226 49 H -5.2044 1.9034 -1.4567 H 1 UNL1111 0.1541 50 H -7.5961 0.7988 -0.0981 H 1 UNL1111 0.1126 51 H -7.0531 0.6012 -1.7917 H 1 UNL1111 0.1402 52 H -8.6197 -1.2634 -1.1019 H 1 UNL1111 0.1493 53 H -7.0300 -1.8744 -1.5719 H 1 UNL1111 0.1711 54 H -4.3035 -0.4565 1.2191 H 1 UNL1111 0.1510 55 H -5.9033 0.1334 1.7584 H 1 UNL1111 0.1124 56 H -5.7634 -2.3626 1.9781 H 1 UNL1111 0.1376 57 H -5.3170 -2.5229 0.2702 H 1 UNL1111 0.1709 58 H -8.0372 -1.4671 1.3371 H 1 UNL1111 0.1095 59 H -7.5984 -3.8254 1.1354 H 1 UNL1111 0.3138 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 2 3 ar 5 2 5 ar 6 3 4 ar 7 4 17 ar 8 4 35 1 9 5 6 ar 10 5 16 ar 11 6 7 1 12 6 15 ar 13 7 8 ar 14 7 14 ar 15 8 9 ar 16 8 36 1 17 9 10 ar 18 9 37 1 19 10 11 ar 20 10 38 1 21 11 12 1 22 11 14 ar 23 12 13 1 24 13 39 1 25 13 40 1 26 13 41 1 27 14 42 1 28 15 18 ar 29 15 43 1 30 16 17 ar 31 16 18 ar 32 18 19 1 33 19 20 ar 34 19 22 ar 35 20 21 ar 36 20 44 1 37 21 24 ar 38 21 45 1 39 22 23 ar 40 22 46 1 41 23 24 ar 42 23 47 1 43 24 25 1 44 25 26 1 45 25 48 1 46 25 49 1 47 26 27 1 48 26 29 1 49 27 28 1 50 27 50 1 51 27 51 1 52 28 31 1 53 28 52 1 54 28 53 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 30 56 1 60 30 57 1 61 31 32 1 62 31 58 1 63 32 59 1