@MOLECULE 2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)-1H-imidazo[1,2-a]pyrazin-4-ium-8-yl]amino]isothiazol-3-yl]methyl]amino]-2-methyl-propan-1-ol 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.5988 -1.8582 -0.3590 S.2 1 UNL11 0.4081 2 O 7.1618 2.8553 -0.2005 O.3 1 UNL11 -0.5567 3 N 5.1169 -0.1201 0.3481 N.3 1 UNL11 -0.4924 4 N -3.7631 0.2463 0.0284 N.ar 1 UNL11 -0.1295 5 N 2.3078 -2.2225 -0.4664 N.ar 1 UNL11 -0.5428 6 N -0.0766 0.7814 0.0190 N.pl3 1 UNL11 -0.4321 7 N -2.8173 2.3284 0.2260 N.ar 1 UNL11 -0.3579 8 N -1.3535 -1.1375 -0.2139 N.ar 1 UNL11 -0.4887 9 N -8.3652 0.7581 -0.3582 N.ar 1 UNL11 -0.1796 10 N -8.1587 -0.2473 0.5300 N.ar 1 UNL11 -0.2333 11 C 6.1150 0.7296 -0.3525 C.3 1 UNL11 0.2516 12 C 6.2636 2.0190 0.5156 C.3 1 UNL11 -0.0285 13 C 4.5364 -1.2048 -0.4750 C.3 1 UNL11 -0.1031 14 C 7.4909 0.0654 -0.5274 C.3 1 UNL11 -0.4973 15 C 5.5740 1.1691 -1.7268 C.3 1 UNL11 -0.4680 16 C 5.5793 -0.6530 1.6546 C.3 1 UNL11 -0.0740 17 C 3.0319 -1.1361 -0.3796 C.ar 1 UNL11 0.1819 18 C 4.3614 -1.0487 2.5000 C.3 1 UNL11 -0.4552 19 C 2.3153 0.1167 -0.2138 C.ar 1 UNL11 -0.3297 20 C -2.5328 0.9427 0.1079 C.ar 1 UNL11 -0.0504 21 C 0.9750 -0.1101 -0.1752 C.ar 1 UNL11 0.0436 22 C -1.3477 0.2245 -0.0491 C.ar 1 UNL11 0.3339 23 C -4.8029 1.1687 0.1496 C.ar 1 UNL11 0.0971 24 C -4.2291 2.4274 0.3189 C.ar 1 UNL11 -0.1236 25 C -3.7694 -1.1284 -0.1468 C.ar 1 UNL11 -0.2267 26 C -2.5578 -1.7925 -0.2529 C.ar 1 UNL11 0.2724 27 C -6.1848 0.8107 0.1064 C.ar 1 UNL11 -0.1678 28 C -2.5104 -3.2709 -0.4258 C.3 1 UNL11 -0.4413 29 C -7.1941 1.4291 -0.6465 C.ar 1 UNL11 -0.0523 30 C -6.8416 -0.2386 0.8313 C.ar 1 UNL11 -0.0447 31 H 6.7173 1.8171 1.4994 H 1 UNL11 0.1155 32 H 5.2892 2.5173 0.6426 H 1 UNL11 0.1237 33 H 4.8863 -2.2152 -0.1545 H 1 UNL11 0.1490 34 H 4.8247 -1.1273 -1.5473 H 1 UNL11 0.1518 35 H 4.5103 1.4291 -1.6701 H 1 UNL11 0.1560 36 H 5.6934 0.3950 -2.4902 H 1 UNL11 0.1441 37 H 6.1174 2.0557 -2.0833 H 1 UNL11 0.1686 38 H 7.9548 -0.1793 0.4316 H 1 UNL11 0.1443 39 H 7.4217 -0.8531 -1.1160 H 1 UNL11 0.1462 40 H 8.1761 0.7503 -1.0461 H 1 UNL11 0.1684 41 H 6.1521 0.1330 2.1914 H 1 UNL11 0.1276 42 H 6.2635 -1.5216 1.5392 H 1 UNL11 0.1125 43 H 3.8576 -1.9367 2.0953 H 1 UNL11 0.1616 44 H 4.6478 -1.2604 3.5326 H 1 UNL11 0.1358 45 H 3.6126 -0.2449 2.5030 H 1 UNL11 0.1625 46 H 2.8342 1.0503 -0.1053 H 1 UNL11 0.1847 47 H 7.0692 3.7777 0.0975 H 1 UNL11 0.3080 48 H 0.0587 1.7694 -0.1274 H 1 UNL11 0.3229 49 H -2.2449 2.8893 0.8378 H 1 UNL11 0.3011 50 H -4.7069 3.3756 0.4524 H 1 UNL11 0.1840 51 H -4.7321 -1.6229 -0.2112 H 1 UNL11 0.1867 52 H -3.5067 -3.7307 -0.4235 H 1 UNL11 0.1574 53 H -2.0189 -3.5451 -1.3761 H 1 UNL11 0.1845 54 H -1.9203 -3.7483 0.3771 H 1 UNL11 0.1848 55 H -7.1346 2.2538 -1.3302 H 1 UNL11 0.1842 56 H -6.4070 -0.9308 1.5309 H 1 UNL11 0.1905 57 H -9.2890 0.9154 -0.7066 H 1 UNL11 0.3308 @BOND 1 1 5 ar 2 1 21 ar 3 2 12 1 4 2 47 1 5 3 11 1 6 3 13 1 7 3 16 1 8 4 20 ar 9 4 23 ar 10 4 25 ar 11 5 17 ar 12 6 21 1 13 6 22 1 14 6 48 1 15 7 20 ar 16 7 24 ar 17 7 49 1 18 8 22 ar 19 8 26 ar 20 9 10 ar 21 9 29 ar 22 9 57 1 23 10 30 ar 24 11 12 1 25 11 14 1 26 11 15 1 27 12 31 1 28 12 32 1 29 13 17 1 30 13 33 1 31 13 34 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 35 1 36 15 36 1 37 15 37 1 38 16 18 1 39 16 41 1 40 16 42 1 41 17 19 ar 42 18 43 1 43 18 44 1 44 18 45 1 45 19 21 ar 46 19 46 1 47 20 22 ar 48 23 24 ar 49 23 27 1 50 24 50 1 51 25 26 ar 52 25 51 1 53 26 28 1 54 27 29 ar 55 27 30 ar 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1