@MOLECULE 3-methyl-N-[3-(2-methyl-3H-pyrazol-2-ium-3-ylium-4-yl)-5-[(3R)-3-piperidyl]pyrazolo[1,5-a]pyrimidin-4-ium-3-id-7-yl]isothiazol-3-ylium-2-id-5-amine 51 55 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.3352 1.4846 0.7867 S.2 1 UNL11 0.3176 2 N 1.3506 -4.4592 -1.0043 N.3 1 UNL11 -0.5456 3 N -0.2470 1.6383 0.3286 N.ar 1 UNL11 -0.2863 4 N 1.2186 -0.2934 0.1396 N.ar 1 UNL11 -0.4757 5 N -0.0471 3.1013 0.2010 N.ar 1 UNL11 -0.3513 6 N -2.5815 1.4196 0.6601 N.pl3 1 UNL11 -0.4719 7 N 5.4350 1.0698 -0.3193 N.ar 1 UNL11 -0.0785 8 N 5.6003 2.3976 -0.5189 N.ar 1 UNL11 -0.2675 9 N -6.2295 0.4001 -0.2437 N.ar 1 UNL11 -0.4785 10 C 0.3763 -2.5774 0.2372 C.3 1 UNL11 -0.1231 11 C 1.1252 -3.0099 1.5108 C.3 1 UNL11 -0.2575 12 C 1.1920 -2.9868 -1.0126 C.3 1 UNL11 -0.0995 13 C 1.3487 -4.5244 1.4652 C.3 1 UNL11 -0.2746 14 C 2.1104 -4.9154 0.1839 C.3 1 UNL11 -0.1068 15 C 0.1525 -1.0866 0.2553 C.ar 1 UNL11 0.2824 16 C -1.1639 -0.5798 0.4025 C.ar 1 UNL11 -0.4380 17 C 1.0330 1.0537 0.1648 C.ar 1 UNL11 0.3599 18 C -1.3464 0.7967 0.4435 C.ar 1 UNL11 0.3789 19 C 1.9828 2.1033 -0.0140 C.ar 1 UNL11 -0.1878 20 C 1.2742 3.3236 -0.0080 C.ar 1 UNL11 0.0717 21 C 3.3858 1.9392 -0.1769 C.ar 1 UNL11 -0.0843 22 C 4.1124 0.7383 -0.1086 C.ar 1 UNL11 -0.0904 23 C -3.7633 0.8957 0.1793 C.ar 1 UNL11 0.1001 24 C 4.3637 2.9520 -0.4378 C.ar 1 UNL11 -0.0972 25 C -3.9839 -0.0888 -0.7448 C.ar 1 UNL11 -0.3869 26 C 6.5781 0.1768 -0.3413 C.3 1 UNL11 -0.2354 27 C -5.3988 -0.3347 -0.9469 C.ar 1 UNL11 0.2378 28 C -5.8909 -1.3522 -1.9094 C.3 1 UNL11 -0.4452 29 H -0.6067 -3.1127 0.1977 H 1 UNL11 0.1649 30 H 2.0916 -2.4735 1.5840 H 1 UNL11 0.1552 31 H 0.5504 -2.7284 2.4111 H 1 UNL11 0.1385 32 H 2.1606 -2.4406 -1.0264 H 1 UNL11 0.1351 33 H 0.6397 -2.7052 -1.9346 H 1 UNL11 0.1388 34 H 0.3745 -5.0512 1.4870 H 1 UNL11 0.1498 35 H 1.9074 -4.8631 2.3541 H 1 UNL11 0.1301 36 H 2.1991 -6.0213 0.1220 H 1 UNL11 0.1287 37 H 3.1408 -4.5016 0.2174 H 1 UNL11 0.1105 38 H 1.8015 -4.7755 -1.8602 H 1 UNL11 0.2501 39 H -1.9994 -1.2620 0.5172 H 1 UNL11 0.1949 40 H -0.7773 3.7774 0.1750 H 1 UNL11 0.2748 41 H 1.7014 4.3049 -0.1583 H 1 UNL11 0.1648 42 H -2.5663 2.3823 0.9854 H 1 UNL11 0.3260 43 H 3.7598 -0.2605 0.0656 H 1 UNL11 0.1948 44 H 4.2111 4.0047 -0.5618 H 1 UNL11 0.1732 45 H -3.2327 -0.6232 -1.3011 H 1 UNL11 0.1949 46 H 6.4794 -0.5582 -1.1620 H 1 UNL11 0.1564 47 H 6.6650 -0.3635 0.6200 H 1 UNL11 0.1560 48 H 7.5165 0.7452 -0.5023 H 1 UNL11 0.1755 49 H -5.5202 -1.1495 -2.9263 H 1 UNL11 0.1708 50 H -6.9928 -1.3748 -1.9611 H 1 UNL11 0.1782 51 H -5.5563 -2.3624 -1.6265 H 1 UNL11 0.1714 @BOND 1 1 9 ar 2 1 23 ar 3 2 12 1 4 2 14 1 5 2 38 1 6 3 5 ar 7 3 17 ar 8 3 18 ar 9 4 15 ar 10 4 17 ar 11 5 20 ar 12 5 40 1 13 6 18 1 14 6 23 1 15 6 42 1 16 7 8 ar 17 7 22 ar 18 7 26 1 19 8 24 ar 20 9 27 ar 21 10 11 1 22 10 12 1 23 10 15 1 24 10 29 1 25 11 13 1 26 11 30 1 27 11 31 1 28 12 32 1 29 12 33 1 30 13 14 1 31 13 34 1 32 13 35 1 33 14 36 1 34 14 37 1 35 15 16 ar 36 16 18 ar 37 16 39 1 38 17 19 ar 39 19 20 ar 40 19 21 1 41 20 41 1 42 21 22 ar 43 21 24 ar 44 22 43 1 45 23 25 ar 46 24 44 1 47 25 27 ar 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 28 1 53 28 49 1 54 28 50 1 55 28 51 1