@MOLECULE 3-[(2-{[1-(n,n-dimethylglycyl)-6-methoxy-4,4-dimethyl-1,2,3,4-tetrahydro-7-quinolinyl]amino}-1h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-thiophenecarboxamide 71 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.7925 -1.8923 -0.5892 O.2 1 UNL1111 -0.6031 2 C -7.3276 -0.8824 -0.1336 C.2 1 UNL1111 0.6592 3 N -8.7081 -0.8598 -0.1013 N.am 1 UNL1111 -0.6774 4 C -6.5632 0.2477 0.3538 C.ar 1 UNL1111 -0.4759 5 S -7.2267 1.6995 1.0449 S.2 1 UNL1111 0.2207 6 C -5.6516 2.3897 1.3048 C.ar 1 UNL1111 -0.2058 7 C -4.6644 1.5558 0.8878 C.ar 1 UNL1111 -0.2141 8 C -5.1676 0.3147 0.3348 C.ar 1 UNL1111 0.3206 9 N -4.4157 -0.7300 -0.1624 N.pl3 1 UNL1111 -0.4528 10 C -3.0364 -0.8017 -0.2947 C.ar 1 UNL1111 0.4936 11 N -2.2568 0.2320 0.0753 N.ar 1 UNL1111 -0.6241 12 C -2.4656 -1.9806 -0.8380 C.ar 1 UNL1111 -0.3401 13 C -2.9131 -3.2410 -1.3471 C.ar 1 UNL1111 -0.1447 14 C -1.7942 -3.9474 -1.7416 C.ar 1 UNL1111 -0.0741 15 N -0.6344 -3.1784 -1.4988 N.ar 1 UNL1111 -0.3590 16 C -1.0336 -1.9774 -0.9496 C.ar 1 UNL1111 0.3589 17 N -0.2172 -0.9579 -0.5786 N.ar 1 UNL1111 -0.5671 18 C -0.8788 0.1131 -0.0663 C.ar 1 UNL1111 0.5729 19 N -0.1849 1.2060 0.4110 N.pl3 1 UNL1111 -0.4283 20 C 1.1962 1.3981 0.1605 C.ar 1 UNL1111 0.1124 21 C 1.6428 2.6759 -0.2624 C.ar 1 UNL1111 0.1550 22 O 0.6322 3.5816 -0.4054 O.3 1 UNL1111 -0.3219 23 C 1.0017 4.9064 -0.7563 C.3 1 UNL1111 -0.1930 24 C 2.1365 0.3960 0.3655 C.ar 1 UNL1111 -0.1245 25 C 3.4983 0.6469 0.1271 C.ar 1 UNL1111 0.1430 26 C 3.9329 1.9007 -0.3265 C.ar 1 UNL1111 -0.0448 27 C 2.9846 2.9154 -0.5060 C.ar 1 UNL1111 -0.2682 28 N 4.4256 -0.4203 0.3054 N.am 1 UNL1111 -0.4428 29 C 4.3848 -1.1917 1.4563 C.2 1 UNL1111 0.5737 30 C 5.4631 -2.2484 1.7112 C.3 1 UNL1111 -0.2136 31 N 5.5153 -3.2204 0.5946 N.3 1 UNL1111 -0.3761 32 C 6.6242 -4.1760 0.8046 C.3 1 UNL1111 -0.2864 33 C 4.2269 -3.9341 0.4584 C.3 1 UNL1111 -0.2842 34 O 3.4881 -1.0517 2.2634 O.2 1 UNL1111 -0.5205 35 C 5.6073 -0.3272 -0.5591 C.3 1 UNL1111 -0.0712 36 C 6.3080 1.0124 -0.2947 C.3 1 UNL1111 -0.3314 37 C 5.3791 2.1917 -0.6671 C.3 1 UNL1111 0.1147 38 C 5.8577 3.4348 0.1034 C.3 1 UNL1111 -0.4631 39 C 5.4757 2.4493 -2.1826 C.3 1 UNL1111 -0.4610 40 H -9.2114 -1.6560 -0.4427 H 1 UNL1111 0.3134 41 H -9.2493 -0.1013 0.2395 H 1 UNL1111 0.3051 42 H -5.5319 3.3638 1.7491 H 1 UNL1111 0.1755 43 H -3.5996 1.7666 0.9515 H 1 UNL1111 0.2172 44 H -4.9650 -1.5539 -0.5007 H 1 UNL1111 0.3747 45 H -3.9342 -3.5625 -1.4043 H 1 UNL1111 0.1738 46 H -1.7151 -4.9257 -2.1714 H 1 UNL1111 0.1660 47 H 0.3052 -3.4385 -1.6932 H 1 UNL1111 0.3245 48 H -0.7316 2.0434 0.6194 H 1 UNL1111 0.3365 49 H 1.6594 5.3457 -0.0002 H 1 UNL1111 0.1321 50 H 1.4589 4.9316 -1.7506 H 1 UNL1111 0.1327 51 H 0.0307 5.4197 -0.7687 H 1 UNL1111 0.1492 52 H 1.8127 -0.5967 0.7078 H 1 UNL1111 0.2192 53 H 3.3144 3.8919 -0.8497 H 1 UNL1111 0.1632 54 H 6.4543 -1.7547 1.8115 H 1 UNL1111 0.1545 55 H 5.2426 -2.7214 2.6976 H 1 UNL1111 0.1557 56 H 6.5421 -4.7799 1.7206 H 1 UNL1111 0.1241 57 H 6.6695 -4.8620 -0.0580 H 1 UNL1111 0.1478 58 H 7.5791 -3.6263 0.8306 H 1 UNL1111 0.1426 59 H 3.9240 -4.5063 1.3474 H 1 UNL1111 0.1266 60 H 3.4309 -3.1981 0.2347 H 1 UNL1111 0.1682 61 H 4.2857 -4.6199 -0.4014 H 1 UNL1111 0.1416 62 H 6.2927 -1.1870 -0.4015 H 1 UNL1111 0.1654 63 H 5.2721 -0.4023 -1.6206 H 1 UNL1111 0.1532 64 H 6.5929 1.0778 0.7727 H 1 UNL1111 0.1505 65 H 7.2519 1.0725 -0.8623 H 1 UNL1111 0.1445 66 H 6.9298 3.6027 -0.0390 H 1 UNL1111 0.1434 67 H 5.3421 4.3426 -0.2249 H 1 UNL1111 0.1457 68 H 5.6724 3.3267 1.1790 H 1 UNL1111 0.1552 69 H 5.1326 1.5785 -2.7533 H 1 UNL1111 0.1534 70 H 4.8544 3.2979 -2.4877 H 1 UNL1111 0.1472 71 H 6.5027 2.6697 -2.4873 H 1 UNL1111 0.1415 @BOND 1 2 1 2 2 2 4 1 3 3 2 am 4 3 40 1 5 3 41 1 6 4 8 ar 7 5 4 ar 8 5 6 ar 9 6 7 ar 10 6 42 1 11 7 43 1 12 8 9 1 13 8 7 ar 14 9 10 1 15 9 44 1 16 10 12 ar 17 10 11 ar 18 11 18 ar 19 12 16 ar 20 13 12 ar 21 13 14 ar 22 13 45 1 23 14 15 ar 24 14 46 1 25 15 47 1 26 16 15 ar 27 16 17 ar 28 18 17 ar 29 18 19 1 30 19 48 1 31 20 19 1 32 20 21 ar 33 21 22 1 34 22 23 1 35 23 49 1 36 23 50 1 37 23 51 1 38 24 20 ar 39 24 52 1 40 25 24 ar 41 25 26 ar 42 26 27 ar 43 27 21 ar 44 27 53 1 45 28 35 1 46 28 25 1 47 29 28 am 48 30 29 1 49 30 54 1 50 30 55 1 51 31 32 1 52 31 30 1 53 32 56 1 54 32 57 1 55 32 58 1 56 33 31 1 57 33 59 1 58 33 60 1 59 33 61 1 60 34 29 2 61 35 36 1 62 35 62 1 63 35 63 1 64 36 37 1 65 36 64 1 66 36 65 1 67 37 26 1 68 37 39 1 69 38 37 1 70 38 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1