@MOLECULE 1-(4-(4-amino-1-isopropyl-1h-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2634 0.6719 -0.0275 C.ar 1 UNL1111 0.2969 2 C 4.8404 0.8770 0.0514 C.ar 1 UNL1111 -0.3877 3 C 4.4209 2.2188 0.2267 C.ar 1 UNL1111 0.4947 4 N 5.3539 3.2149 0.2941 N.ar 1 UNL1111 -0.5878 5 N 7.1922 1.6668 0.0353 N.ar 1 UNL1111 -0.5235 6 C 7.9367 -2.3243 0.9282 C.3 1 UNL1111 -0.4718 7 C 7.7501 -1.3987 -0.2786 C.3 1 UNL1111 0.1530 8 C 7.7942 -2.1811 -1.5944 C.3 1 UNL1111 -0.4712 9 N 6.4641 -0.6857 -0.1633 N.ar 1 UNL1111 -0.1721 10 N 5.2691 -1.3508 -0.1728 N.ar 1 UNL1111 -0.2163 11 C 6.6707 2.8965 0.1925 C.ar 1 UNL1111 0.3118 12 N 3.1163 2.5935 0.3277 N.pl3 1 UNL1111 -0.5684 13 C 4.2811 -0.4397 -0.0513 C.ar 1 UNL1111 0.1018 14 C 2.8687 -0.7772 -0.0106 C.ar 1 UNL1111 -0.0492 15 C 1.9995 -0.2154 -0.9507 C.ar 1 UNL1111 -0.1097 16 C 0.6310 -0.4329 -0.8554 C.ar 1 UNL1111 -0.1939 17 C 2.3759 -1.6204 0.9887 C.ar 1 UNL1111 -0.0679 18 C 1.0088 -1.8451 1.0966 C.ar 1 UNL1111 -0.2460 19 C 0.1353 -1.2239 0.1894 C.ar 1 UNL1111 0.2242 20 N -1.2560 -1.4524 0.3508 N.am 1 UNL1111 -0.5888 21 C -2.1868 -0.4524 0.0365 C.2 1 UNL1111 0.7204 22 O -1.8806 0.6035 -0.4699 O.2 1 UNL1111 -0.5125 23 N -3.5091 -0.7990 0.3685 N.am 1 UNL1111 -0.5896 24 C -4.5976 0.0768 0.1535 C.ar 1 UNL1111 0.2259 25 C -5.8806 -0.4937 0.1069 C.ar 1 UNL1111 -0.2113 26 C -4.4427 1.4676 0.0443 C.ar 1 UNL1111 -0.1751 27 C -5.5645 2.2703 -0.1186 C.ar 1 UNL1111 -0.1086 28 C -6.8444 1.7140 -0.1657 C.ar 1 UNL1111 -0.1427 29 C -6.9882 0.3356 -0.0507 C.ar 1 UNL1111 -0.0793 30 C -8.3468 -0.3087 -0.0836 C.3 1 UNL1111 0.5433 31 F -8.6918 -0.8727 1.0755 F 1 UNL1111 -0.2023 32 F -9.3649 0.4999 -0.3710 F 1 UNL1111 -0.1979 33 F -8.4527 -1.2938 -0.9770 F 1 UNL1111 -0.2014 34 H 7.1574 -3.0984 0.9622 H 1 UNL1111 0.1703 35 H 8.9088 -2.8263 0.8901 H 1 UNL1111 0.1537 36 H 7.8818 -1.7688 1.8726 H 1 UNL1111 0.1587 37 H 8.5486 -0.5995 -0.2772 H 1 UNL1111 0.1672 38 H 6.9888 -2.9284 -1.6421 H 1 UNL1111 0.1730 39 H 7.6688 -1.5192 -2.4603 H 1 UNL1111 0.1594 40 H 8.7476 -2.7072 -1.7065 H 1 UNL1111 0.1537 41 H 7.3794 3.7412 0.2510 H 1 UNL1111 0.1974 42 H 2.3807 1.9154 0.3380 H 1 UNL1111 0.3223 43 H 2.8806 3.5576 0.4765 H 1 UNL1111 0.3256 44 H 2.4003 0.3921 -1.7649 H 1 UNL1111 0.1688 45 H -0.0451 0.0138 -1.5874 H 1 UNL1111 0.1914 46 H 3.0687 -2.0907 1.6891 H 1 UNL1111 0.1680 47 H 0.6273 -2.4865 1.8861 H 1 UNL1111 0.1580 48 H -1.5257 -2.2411 0.9253 H 1 UNL1111 0.3152 49 H -3.7410 -1.7687 0.5595 H 1 UNL1111 0.3179 50 H -6.0047 -1.5726 0.1931 H 1 UNL1111 0.1714 51 H -3.4508 1.9268 0.0855 H 1 UNL1111 0.1972 52 H -5.4432 3.3511 -0.2086 H 1 UNL1111 0.1617 53 H -7.7050 2.3709 -0.2902 H 1 UNL1111 0.1720 @BOND 1 1 2 ar 2 2 3 ar 3 3 12 1 4 4 3 ar 5 5 1 ar 6 5 11 ar 7 6 34 1 8 6 35 1 9 6 36 1 10 7 6 1 11 7 9 1 12 7 37 1 13 8 7 1 14 8 38 1 15 8 39 1 16 8 40 1 17 9 1 ar 18 9 10 ar 19 10 13 ar 20 11 4 ar 21 11 41 1 22 12 42 1 23 12 43 1 24 13 2 ar 25 13 14 1 26 14 15 ar 27 15 16 ar 28 15 44 1 29 16 45 1 30 17 14 ar 31 17 18 ar 32 17 46 1 33 18 19 ar 34 18 47 1 35 19 16 ar 36 19 20 1 37 20 48 1 38 21 20 am 39 21 23 am 40 22 21 2 41 23 49 1 42 24 23 1 43 24 26 ar 44 25 24 ar 45 25 50 1 46 26 51 1 47 27 26 ar 48 27 52 1 49 28 27 ar 50 28 53 1 51 29 25 ar 52 29 28 ar 53 30 29 1 54 30 31 1 55 32 30 1 56 33 30 1