@MOLECULE 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-4-pyrimidinyl]-n,n-diethyl-3-piperidinecarboxamide 55 58 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.2479 -0.5311 1.5585 O.2 1 UNL1 -0.5531 2 N -1.8596 2.0906 -0.4874 N.pl3 1 UNL1 -0.3934 3 N -3.7100 -1.4950 0.1722 N.am 1 UNL1 -0.5088 4 N -1.1987 0.1746 -1.6670 N.ar 1 UNL1 -0.5734 5 N 1.0613 -0.6222 -1.6614 N.ar 1 UNL1 -0.4772 6 N 4.9123 0.0023 0.2892 N.ar 1 UNL1 -0.0796 7 N 4.8655 1.3542 0.0984 N.ar 1 UNL1 -0.4014 8 N 3.5180 -1.9669 0.2000 N.ar 1 UNL1 -0.3416 9 N 3.1259 2.8965 -0.4868 N.pl3 1 UNL1 -0.5705 10 C -3.8413 0.9814 0.5966 C.3 1 UNL1 -0.2321 11 C -3.6166 1.8479 1.8494 C.3 1 UNL1 -0.2455 12 C -3.2654 1.6835 -0.6563 C.3 1 UNL1 -0.0810 13 C -2.1617 2.3133 1.9776 C.3 1 UNL1 -0.3071 14 C -1.6939 2.9820 0.6777 C.3 1 UNL1 -0.0825 15 C -3.1871 -0.3807 0.7966 C.2 1 UNL1 0.5764 16 C -0.8729 1.1471 -0.7584 C.ar 1 UNL1 0.4460 17 C -2.9995 -2.7735 0.3617 C.3 1 UNL1 -0.0358 18 C -4.7372 -1.4693 -0.8694 C.3 1 UNL1 -0.0360 19 C 0.4488 1.2411 -0.2645 C.ar 1 UNL1 -0.4500 20 C 1.3953 0.3310 -0.7540 C.ar 1 UNL1 0.3599 21 C -4.1443 -1.4989 -2.2833 C.3 1 UNL1 -0.4838 22 C -3.5527 -3.5073 1.5891 C.3 1 UNL1 -0.4582 23 C 2.7735 0.4123 -0.3382 C.ar 1 UNL1 -0.3367 24 C -0.2243 -0.6677 -2.0639 C.ar 1 UNL1 0.2863 25 C 3.6408 -0.6326 0.0281 C.ar 1 UNL1 0.3306 26 C 3.5634 1.6171 -0.2702 C.ar 1 UNL1 0.3654 27 C 6.0047 -0.7038 0.6871 C.ar 1 UNL1 0.0875 28 C 5.8516 -2.0723 0.8310 C.ar 1 UNL1 -0.3394 29 C 4.5852 -2.6616 0.5815 C.ar 1 UNL1 0.1042 30 H -4.9418 0.8522 0.4557 H 1 UNL1 0.1531 31 H -3.8950 1.2687 2.7531 H 1 UNL1 0.1517 32 H -4.2934 2.7217 1.8170 H 1 UNL1 0.1315 33 H -3.8548 2.6037 -0.8719 H 1 UNL1 0.1454 34 H -3.3653 1.0276 -1.5545 H 1 UNL1 0.1779 35 H -2.0505 3.0052 2.8296 H 1 UNL1 0.1411 36 H -1.5097 1.4385 2.2078 H 1 UNL1 0.1915 37 H -2.2924 3.8996 0.4730 H 1 UNL1 0.1418 38 H -0.6378 3.3156 0.7590 H 1 UNL1 0.1453 39 H -1.9067 -2.5746 0.5020 H 1 UNL1 0.1671 40 H -3.0979 -3.3990 -0.5497 H 1 UNL1 0.1286 41 H -5.3812 -0.5711 -0.7453 H 1 UNL1 0.1276 42 H -5.4069 -2.3494 -0.7176 H 1 UNL1 0.1370 43 H 0.7169 1.9393 0.5175 H 1 UNL1 0.1901 44 H -4.8928 -1.2359 -3.0350 H 1 UNL1 0.1451 45 H -3.3937 -2.9069 2.4966 H 1 UNL1 0.1660 46 H -4.6262 -3.6936 1.5006 H 1 UNL1 0.1390 47 H -3.0466 -4.4663 1.7340 H 1 UNL1 0.1440 48 H -3.3054 -0.7895 -2.3833 H 1 UNL1 0.1872 49 H -3.7451 -2.4861 -2.5367 H 1 UNL1 0.1498 50 H -0.5011 -1.4517 -2.7861 H 1 UNL1 0.1860 51 H 6.9402 -0.1637 0.8724 H 1 UNL1 0.1931 52 H 3.8018 3.6280 -0.5937 H 1 UNL1 0.3112 53 H 2.2475 3.0081 -0.9625 H 1 UNL1 0.3137 54 H 6.6892 -2.6905 1.1373 H 1 UNL1 0.1828 55 H 4.4341 -3.7437 0.7024 H 1 UNL1 0.1832 @BOND 1 44 21 1 2 50 24 1 3 49 21 1 4 48 21 1 5 21 18 1 6 24 4 ar 7 24 5 ar 8 4 16 ar 9 5 20 ar 10 34 12 1 11 53 9 1 12 33 12 1 13 18 41 1 14 18 42 1 15 18 3 1 16 16 2 1 17 16 19 ar 18 20 23 1 19 20 19 ar 20 12 2 1 21 12 10 1 22 52 9 1 23 40 17 1 24 2 14 1 25 9 26 1 26 23 26 ar 27 23 25 ar 28 26 7 ar 29 19 43 1 30 25 8 ar 31 25 6 ar 32 7 6 ar 33 3 17 1 34 3 15 am 35 8 29 ar 36 6 27 ar 37 17 39 1 38 17 22 1 39 30 10 1 40 37 14 1 41 29 55 1 42 29 28 ar 43 10 15 1 44 10 11 1 45 14 38 1 46 14 13 1 47 27 28 ar 48 27 51 1 49 15 1 2 50 28 54 1 51 46 22 1 52 22 47 1 53 22 45 1 54 32 11 1 55 11 13 1 56 11 31 1 57 13 36 1 58 13 35 1