@MOLECULE 2-{ethyl[(5-{[6-methyl-3-(1h-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}-1,2-thiazol-3-yl)methyl]amino}-2-methyl-1-propanol 56 59 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.9855 -3.6730 -0.5127 S.2 1 UNL1 0.3050 2 O 5.5773 3.5635 -1.0253 O.3 1 UNL1 -0.5409 3 N 4.1664 0.5364 0.5605 N.3 1 UNL1 -0.4971 4 N 3.5282 -2.8590 -0.4860 N.ar 1 UNL1 -0.4991 5 N -3.2989 -0.0252 -0.0365 N.ar 1 UNL1 -0.0728 6 N -0.2928 -2.1556 -0.1350 N.pl3 1 UNL1 -0.4171 7 N -0.5376 0.2003 -0.3197 N.ar 1 UNL1 -0.4904 8 N -3.2726 -2.2895 0.1514 N.ar 1 UNL1 -0.3613 9 N -7.1713 2.0723 0.6770 N.ar 1 UNL1 -0.1775 10 N -7.7420 1.3910 -0.3484 N.ar 1 UNL1 -0.2380 11 C 4.2209 1.8469 -0.1274 C.3 1 UNL1 0.2673 12 C 5.6910 2.3038 -0.3840 C.3 1 UNL1 -0.0788 13 C 4.5281 -0.6344 -0.2599 C.3 1 UNL1 -0.1005 14 C 3.5112 2.8979 0.7497 C.3 1 UNL1 -0.4560 15 C 3.4759 1.7727 -1.4722 C.3 1 UNL1 -0.4666 16 C 4.8126 0.4827 1.8913 C.3 1 UNL1 -0.0685 17 C 3.3463 -1.5732 -0.2880 C.ar 1 UNL1 0.1979 18 C 4.1831 -0.6522 2.7119 C.3 1 UNL1 -0.4539 19 C 1.9797 -1.1260 -0.1235 C.ar 1 UNL1 -0.2851 20 C 1.0876 -2.1531 -0.2209 C.ar 1 UNL1 0.0696 21 C -2.4968 -1.1829 -0.0131 C.ar 1 UNL1 0.0119 22 C -1.0694 -1.0125 -0.1582 C.ar 1 UNL1 0.4058 23 C -4.6124 -0.4335 0.1256 C.ar 1 UNL1 -0.0290 24 C -2.7343 1.2268 -0.2104 C.ar 1 UNL1 -0.2353 25 C -1.3622 1.3020 -0.3516 C.ar 1 UNL1 0.2572 26 C -4.5612 -1.8486 0.2360 C.ar 1 UNL1 -0.0177 27 C -5.7304 0.4496 0.1638 C.ar 1 UNL1 -0.1480 28 C -0.6609 2.5989 -0.5613 C.3 1 UNL1 -0.4344 29 C -5.9486 1.5341 1.0263 C.ar 1 UNL1 -0.0723 30 C -6.8875 0.3986 -0.6822 C.ar 1 UNL1 -0.0383 31 H 6.2247 1.6036 -1.0457 H 1 UNL1 0.1144 32 H 6.2490 2.4302 0.5572 H 1 UNL1 0.1125 33 H 5.4254 -1.1705 0.1326 H 1 UNL1 0.1541 34 H 4.7851 -0.3621 -1.3107 H 1 UNL1 0.1566 35 H 4.0769 3.1464 1.6512 H 1 UNL1 0.1381 36 H 3.3829 3.8319 0.1888 H 1 UNL1 0.1590 37 H 2.5226 2.5362 1.0588 H 1 UNL1 0.1602 38 H 3.9833 1.1462 -2.2103 H 1 UNL1 0.1425 39 H 3.3941 2.7743 -1.9144 H 1 UNL1 0.1645 40 H 2.4612 1.3734 -1.3368 H 1 UNL1 0.1688 41 H 5.9129 0.3425 1.8243 H 1 UNL1 0.1058 42 H 4.6421 1.4457 2.4208 H 1 UNL1 0.1392 43 H 3.0860 -0.6018 2.6616 H 1 UNL1 0.1668 44 H 4.4703 -1.6393 2.3329 H 1 UNL1 0.1513 45 H 4.4797 -0.5920 3.7620 H 1 UNL1 0.1401 46 H 1.7517 -0.0823 0.0747 H 1 UNL1 0.2287 47 H 6.4637 3.9085 -1.2441 H 1 UNL1 0.3069 48 H -0.7969 -3.0407 -0.0244 H 1 UNL1 0.3498 49 H -3.3983 2.0847 -0.2430 H 1 UNL1 0.1916 50 H -5.3853 -2.5263 0.3743 H 1 UNL1 0.1909 51 H 0.2204 2.6860 0.1001 H 1 UNL1 0.1850 52 H -1.3058 3.4672 -0.3830 H 1 UNL1 0.1558 53 H -0.2729 2.6678 -1.5932 H 1 UNL1 0.1805 54 H -5.3397 1.9147 1.8226 H 1 UNL1 0.1819 55 H -7.0918 -0.2969 -1.4766 H 1 UNL1 0.1902 56 H -7.6594 2.8475 1.0752 H 1 UNL1 0.3288 @BOND 1 38 15 1 2 39 15 1 3 53 28 1 4 55 30 1 5 15 40 1 6 15 11 1 7 34 13 1 8 47 2 1 9 31 12 1 10 2 12 1 11 30 10 ar 12 30 27 ar 13 28 52 1 14 28 25 1 15 28 51 1 16 1 4 ar 17 1 20 ar 18 4 17 ar 19 12 11 1 20 12 32 1 21 25 7 ar 22 25 24 ar 23 10 9 ar 24 7 22 ar 25 17 13 1 26 17 19 ar 27 13 33 1 28 13 3 1 29 49 24 1 30 20 6 1 31 20 19 ar 32 24 5 ar 33 22 6 1 34 22 21 ar 35 6 48 1 36 11 3 1 37 11 14 1 38 19 46 1 39 5 21 ar 40 5 23 ar 41 21 8 ar 42 23 27 1 43 23 26 ar 44 8 26 ar 45 27 29 ar 46 36 14 1 47 26 50 1 48 3 16 1 49 9 29 ar 50 9 56 1 51 14 37 1 52 14 35 1 53 29 54 1 54 41 16 1 55 16 42 1 56 16 18 1 57 44 18 1 58 43 18 1 59 18 45 1