@MOLECULE n-[2-(dimethylamino)ethyl]-n-methyl-4-[({4-[4-(4-morpholinyl)-7-(2,2,2-trifluoroethyl)-7h-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide 80 84 0 0 0 SMALL GASTEIGER @ATOM 1 F -6.5762 3.1239 -1.4534 F 1 UNL1111 -0.1740 2 F -7.3761 4.7077 -0.3054 F 1 UNL1111 -0.2035 3 F -8.6279 3.1414 -0.9566 F 1 UNL1111 -0.2042 4 O -5.4614 -5.8690 -0.8115 O.3 1 UNL1111 -0.3812 5 O 9.4748 1.3734 -2.4711 O.2 1 UNL1111 -0.5194 6 O 2.8435 0.1405 -0.1114 O.2 1 UNL1111 -0.5021 7 N -5.2880 -3.1173 -0.2789 N.pl3 1 UNL1111 -0.3816 8 N -7.0716 1.2009 0.6394 N.ar 1 UNL1111 -0.2792 9 N -3.9030 -1.2881 0.0875 N.ar 1 UNL1111 -0.6035 10 N -4.6467 0.9358 0.6224 N.ar 1 UNL1111 -0.5449 11 N 10.0548 0.1960 -0.6343 N.am 1 UNL1111 -0.4863 12 N 8.1433 -2.3055 1.3569 N.3 1 UNL1111 -0.3923 13 N 1.6853 1.7612 1.0574 N.am 1 UNL1111 -0.5906 14 N 4.0038 1.9075 0.8027 N.am 1 UNL1111 -0.5967 15 C -6.3907 -3.6510 -1.0949 C.3 1 UNL1111 -0.1244 16 C -4.0564 -3.9245 -0.4085 C.3 1 UNL1111 -0.1148 17 C -5.1740 -1.7630 -0.0626 C.ar 1 UNL1111 0.4571 18 C -6.2717 -0.8795 0.1231 C.ar 1 UNL1111 -0.3024 19 C -6.6421 -5.1071 -0.6538 C.3 1 UNL1111 -0.0487 20 C -4.3965 -5.3742 -0.0197 C.3 1 UNL1111 -0.0564 21 C -5.9080 0.4682 0.4580 C.ar 1 UNL1111 0.3305 22 C -7.7050 -0.9173 0.1138 C.ar 1 UNL1111 -0.1712 23 C -8.1694 0.3482 0.4092 C.ar 1 UNL1111 -0.0463 24 C -7.1178 2.6237 0.8594 C.3 1 UNL1111 -0.1291 25 C -3.6766 0.0108 0.4323 C.ar 1 UNL1111 0.4382 26 C -2.2762 0.4365 0.5914 C.ar 1 UNL1111 -0.1067 27 C -7.4165 3.3844 -0.4598 C.3 1 UNL1111 0.5104 28 C -1.9852 1.6632 1.2011 C.ar 1 UNL1111 -0.0247 29 C -1.2319 -0.3725 0.1315 C.ar 1 UNL1111 -0.0247 30 C 9.6473 -0.5816 0.5352 C.3 1 UNL1111 -0.0769 31 C 8.8727 -1.8710 0.1431 C.3 1 UNL1111 -0.1546 32 C -0.6702 2.0786 1.3457 C.ar 1 UNL1111 -0.2958 33 C 0.0917 0.0302 0.2706 C.ar 1 UNL1111 -0.2568 34 C 0.3760 1.2608 0.8731 C.ar 1 UNL1111 0.2702 35 C 9.1489 0.9244 -1.3889 C.2 1 UNL1111 0.5726 36 C 7.8036 1.1725 -0.8036 C.ar 1 UNL1111 -0.1647 37 C 11.3186 -0.2015 -1.2613 C.3 1 UNL1111 -0.2301 38 C 6.7830 -1.7267 1.3956 C.3 1 UNL1111 -0.2846 39 C 8.0781 -3.7790 1.4471 C.3 1 UNL1111 -0.2774 40 C 5.2637 1.6165 0.2335 C.ar 1 UNL1111 0.2572 41 C 7.6481 2.0080 0.3014 C.ar 1 UNL1111 -0.0653 42 C 6.6935 0.5866 -1.4099 C.ar 1 UNL1111 -0.0656 43 C 2.8392 1.1717 0.5200 C.2 1 UNL1111 0.7258 44 C 6.3828 2.2291 0.8297 C.ar 1 UNL1111 -0.2688 45 C 5.4199 0.8007 -0.8948 C.ar 1 UNL1111 -0.2259 46 H -7.3135 -3.0487 -0.9724 H 1 UNL1111 0.1570 47 H -6.1226 -3.6211 -2.1772 H 1 UNL1111 0.1510 48 H -3.2609 -3.5241 0.2655 H 1 UNL1111 0.1819 49 H -3.6563 -3.8720 -1.4447 H 1 UNL1111 0.1483 50 H -7.3617 -5.6184 -1.3172 H 1 UNL1111 0.1428 51 H -6.9898 -5.1631 0.3929 H 1 UNL1111 0.1332 52 H -4.6584 -5.4598 1.0496 H 1 UNL1111 0.1319 53 H -3.5694 -6.0661 -0.2583 H 1 UNL1111 0.1428 54 H -8.3106 -1.7809 -0.0720 H 1 UNL1111 0.1661 55 H -9.1767 0.7110 0.4870 H 1 UNL1111 0.1765 56 H -6.1242 2.9699 1.2699 H 1 UNL1111 0.2166 57 H -7.8898 2.8758 1.6286 H 1 UNL1111 0.1829 58 H -2.8024 2.2980 1.5579 H 1 UNL1111 0.1751 59 H -1.4612 -1.3312 -0.3456 H 1 UNL1111 0.1782 60 H 10.5429 -0.8508 1.1369 H 1 UNL1111 0.1507 61 H 9.0198 0.0492 1.2061 H 1 UNL1111 0.1594 62 H 9.5910 -2.6481 -0.1861 H 1 UNL1111 0.1363 63 H 8.2078 -1.6750 -0.7230 H 1 UNL1111 0.1317 64 H -0.4583 3.0339 1.8159 H 1 UNL1111 0.1560 65 H 0.8886 -0.6196 -0.0961 H 1 UNL1111 0.1999 66 H 11.5645 0.4821 -2.0997 H 1 UNL1111 0.1773 67 H 12.1378 -0.1386 -0.5256 H 1 UNL1111 0.1413 68 H 11.2728 -1.2266 -1.6636 H 1 UNL1111 0.1317 69 H 1.7555 2.6556 1.5315 H 1 UNL1111 0.3121 70 H 6.1086 -2.0891 0.6050 H 1 UNL1111 0.1284 71 H 6.3275 -1.9538 2.3728 H 1 UNL1111 0.1456 72 H 6.8466 -0.6280 1.3127 H 1 UNL1111 0.1505 73 H 7.5643 -4.0561 2.3832 H 1 UNL1111 0.1465 74 H 7.5578 -4.2659 0.6095 H 1 UNL1111 0.1206 75 H 9.1021 -4.1820 1.5110 H 1 UNL1111 0.1422 76 H 8.5198 2.4879 0.7502 H 1 UNL1111 0.1616 77 H 6.8219 -0.0334 -2.3002 H 1 UNL1111 0.1655 78 H 6.2666 2.8735 1.6963 H 1 UNL1111 0.1590 79 H 4.5575 0.3372 -1.3801 H 1 UNL1111 0.2000 80 H 3.9829 2.6424 1.4992 H 1 UNL1111 0.3130 @BOND 1 1 27 1 2 2 27 1 3 3 27 1 4 4 19 1 5 4 20 1 6 5 35 2 7 6 43 2 8 7 15 1 9 7 16 1 10 7 17 1 11 8 21 ar 12 8 23 ar 13 8 24 1 14 9 17 ar 15 9 25 ar 16 10 21 ar 17 10 25 ar 18 11 30 1 19 11 35 am 20 11 37 1 21 12 31 1 22 12 38 1 23 12 39 1 24 13 34 1 25 13 43 am 26 13 69 1 27 14 40 1 28 14 43 am 29 14 80 1 30 15 19 1 31 15 46 1 32 15 47 1 33 16 20 1 34 16 48 1 35 16 49 1 36 17 18 ar 37 18 21 ar 38 18 22 ar 39 19 50 1 40 19 51 1 41 20 52 1 42 20 53 1 43 22 23 ar 44 22 54 1 45 23 55 1 46 24 27 1 47 24 56 1 48 24 57 1 49 25 26 1 50 26 28 ar 51 26 29 ar 52 28 32 ar 53 28 58 1 54 29 33 ar 55 29 59 1 56 30 31 1 57 30 60 1 58 30 61 1 59 31 62 1 60 31 63 1 61 32 34 ar 62 32 64 1 63 33 34 ar 64 33 65 1 65 35 36 1 66 36 41 ar 67 36 42 ar 68 37 66 1 69 37 67 1 70 37 68 1 71 38 70 1 72 38 71 1 73 38 72 1 74 39 73 1 75 39 74 1 76 39 75 1 77 40 44 ar 78 40 45 ar 79 41 44 ar 80 41 76 1 81 42 45 ar 82 42 77 1 83 44 78 1 84 45 79 1