@MOLECULE 1-{(3r)-3-[4-amino-3-(4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-1-propanone 59 63 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.9810 -0.6874 -1.7554 O.2 1 UNL1 -0.5140 2 O 5.1197 -1.9104 -0.5932 O.3 1 UNL1 -0.3190 3 N -5.0928 -1.7656 0.0147 N.am 1 UNL1 -0.4967 4 N -2.1132 0.5189 0.1824 N.ar 1 UNL1 -0.1736 5 N -1.0476 -0.3410 0.1211 N.ar 1 UNL1 -0.2290 6 N -2.4226 2.9713 0.1602 N.ar 1 UNL1 -0.5126 7 N -0.3596 4.1889 -0.1676 N.ar 1 UNL1 -0.5875 8 N 1.7251 3.1824 -0.3883 N.pl3 1 UNL1 -0.5735 9 C -3.4601 0.0370 0.4936 C.3 1 UNL1 0.0709 10 C -3.5781 -0.2535 2.0048 C.3 1 UNL1 -0.2991 11 C -3.7667 -1.2426 -0.3390 C.3 1 UNL1 -0.0934 12 C -4.9574 -0.8394 2.3137 C.3 1 UNL1 -0.3000 13 C -5.2026 -2.0881 1.4433 C.3 1 UNL1 -0.0777 14 C -1.6838 1.8291 0.1133 C.ar 1 UNL1 0.3084 15 C -6.1851 -1.2791 -0.7167 C.2 1 UNL1 0.5754 16 C -0.2540 1.7875 -0.0538 C.ar 1 UNL1 -0.3889 17 C 0.0743 0.3911 -0.0346 C.ar 1 UNL1 0.1234 18 C -7.5763 -1.6234 -0.2316 C.3 1 UNL1 -0.3418 19 C 0.3820 3.0429 -0.2086 C.ar 1 UNL1 0.4907 20 C 1.3961 -0.1998 -0.1595 C.ar 1 UNL1 -0.0715 21 C -8.6156 -1.0536 -1.1926 C.3 1 UNL1 -0.4173 22 C -1.7034 4.0989 0.0147 C.ar 1 UNL1 0.3146 23 C 2.3944 0.1529 0.7535 C.ar 1 UNL1 -0.0931 24 C 1.6609 -1.1098 -1.1899 C.ar 1 UNL1 -0.0567 25 C 3.6746 -0.3740 0.6244 C.ar 1 UNL1 -0.2648 26 C 2.9350 -1.6440 -1.3349 C.ar 1 UNL1 -0.2303 27 C 3.9240 -1.2612 -0.4228 C.ar 1 UNL1 0.2420 28 C 6.2675 -1.2555 -0.2058 C.ar 1 UNL1 0.2221 29 C 6.4960 0.0912 -0.4824 C.ar 1 UNL1 -0.2525 30 C 7.2299 -2.0763 0.3850 C.ar 1 UNL1 -0.2199 31 C 7.7366 0.6297 -0.1495 C.ar 1 UNL1 -0.0953 32 C 8.4627 -1.5158 0.7050 C.ar 1 UNL1 -0.0962 33 C 8.7150 -0.1684 0.4424 C.ar 1 UNL1 -0.1941 34 H -4.1780 0.8568 0.2002 H 1 UNL1 0.1818 35 H -3.4121 0.6756 2.5829 H 1 UNL1 0.1551 36 H -2.7778 -0.9532 2.3188 H 1 UNL1 0.1635 37 H -3.7210 -1.0132 -1.4303 H 1 UNL1 0.1829 38 H -3.0019 -2.0297 -0.1446 H 1 UNL1 0.1712 39 H -5.0301 -1.1031 3.3844 H 1 UNL1 0.1463 40 H -5.7444 -0.0835 2.1317 H 1 UNL1 0.1480 41 H -6.1862 -2.5456 1.6686 H 1 UNL1 0.1339 42 H -4.4409 -2.8708 1.6757 H 1 UNL1 0.1528 43 H -7.6865 -2.7251 -0.1600 H 1 UNL1 0.1638 44 H -7.7441 -1.2219 0.7873 H 1 UNL1 0.1568 45 H -8.5490 0.0415 -1.2493 H 1 UNL1 0.1585 46 H -9.6332 -1.3193 -0.8909 H 1 UNL1 0.1394 47 H -8.4557 -1.4226 -2.2160 H 1 UNL1 0.1628 48 H -2.2542 5.0555 0.0425 H 1 UNL1 0.1976 49 H 2.1634 0.8307 1.5771 H 1 UNL1 0.1643 50 H 0.8612 -1.3944 -1.8778 H 1 UNL1 0.1724 51 H 2.3121 2.3801 -0.4998 H 1 UNL1 0.3203 52 H 2.1219 4.0929 -0.5285 H 1 UNL1 0.3247 53 H 4.4564 -0.1174 1.3351 H 1 UNL1 0.1738 54 H 3.1695 -2.3485 -2.1297 H 1 UNL1 0.1773 55 H 5.7304 0.6992 -0.9560 H 1 UNL1 0.1693 56 H 7.0108 -3.1234 0.5808 H 1 UNL1 0.1753 57 H 7.9430 1.6791 -0.3565 H 1 UNL1 0.1513 58 H 9.2335 -2.1328 1.1657 H 1 UNL1 0.1533 59 H 9.6811 0.2608 0.6986 H 1 UNL1 0.1546 @BOND 1 47 21 1 2 54 26 1 3 50 24 1 4 1 15 2 5 37 11 1 6 26 24 ar 7 26 27 ar 8 45 21 1 9 21 46 1 10 21 18 1 11 24 20 ar 12 55 29 1 13 15 18 1 14 15 3 am 15 2 27 1 16 2 28 1 17 52 8 1 18 51 8 1 19 29 28 ar 20 29 31 ar 21 27 25 ar 22 8 19 1 23 57 31 1 24 11 38 1 25 11 3 1 26 11 9 1 27 18 43 1 28 18 44 1 29 19 7 ar 30 19 16 ar 31 28 30 ar 32 7 22 ar 33 20 17 1 34 20 23 ar 35 31 33 ar 36 16 17 ar 37 16 14 ar 38 17 5 ar 39 22 48 1 40 22 6 ar 41 3 13 1 42 14 6 ar 43 14 4 ar 44 5 4 ar 45 4 9 1 46 34 9 1 47 30 56 1 48 30 32 ar 49 33 59 1 50 33 32 ar 51 9 10 1 52 25 23 ar 53 25 53 1 54 32 58 1 55 23 49 1 56 13 41 1 57 13 42 1 58 13 12 1 59 10 12 1 60 10 36 1 61 10 35 1 62 40 12 1 63 12 39 1