@MOLECULE [5-(2,3-dichlorophenyl)-7-(3H-pyridin-1-ium-3-id-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-4-ium-3-id-3-yl] thiocyanate 40 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.4300 2.9795 0.0029 C.ar 1 UNL1 -0.3848 2 C 0.3232 1.5795 0.0025 C.ar 1 UNL1 0.3414 3 N -1.0851 1.3119 0.0008 N.ar 1 UNL1 -0.2200 4 N -1.8172 2.4716 0.0000 N.ar 1 UNL1 -0.2733 5 C -0.9136 3.4728 0.0013 C.ar 1 UNL1 0.0418 6 N 1.2159 0.5666 0.0039 N.ar 1 UNL1 -0.4386 7 C 0.7806 -0.6951 0.0024 C.ar 1 UNL1 0.3108 8 C -0.6068 -1.0075 0.0002 C.ar 1 UNL1 -0.4977 9 C -1.5710 0.0081 -0.0007 C.ar 1 UNL1 0.4759 10 N -2.9206 -0.1609 -0.0050 N.pl3 1 UNL1 -0.4996 11 C 1.8078 -1.7605 0.0033 C.ar 1 UNL1 -0.0537 12 C -3.5112 -1.5057 0.0028 C.3 1 UNL1 -0.0719 13 C -5.0116 -1.3775 0.0006 C.ar 1 UNL1 0.0143 14 C -5.7117 -1.2996 1.2037 C.ar 1 UNL1 -0.2372 15 C -7.1078 -1.1859 1.1550 C.ar 1 UNL1 0.0576 16 N -7.7921 -1.1479 -0.0030 N.ar 1 UNL1 -0.3560 17 C -7.1073 -1.2164 -1.1593 C.ar 1 UNL1 0.0575 18 C -5.7111 -1.3310 -1.2044 C.ar 1 UNL1 -0.2368 19 C 3.1871 -1.5085 -0.0009 C.ar 1 UNL1 0.0263 20 C 4.0900 -2.5718 0.0007 C.ar 1 UNL1 -0.0434 21 C 3.6697 -3.8932 0.0057 C.ar 1 UNL1 -0.1239 22 C 2.3005 -4.1524 0.0096 C.ar 1 UNL1 -0.1619 23 C 1.3904 -3.1015 0.0087 C.ar 1 UNL1 -0.1104 24 S 1.9519 3.8053 0.0058 S.3 1 UNL1 0.3548 25 C 1.4467 5.4248 -0.0035 C.1 1 UNL1 -0.0157 26 N 1.1561 6.5459 -0.0094 N.1 1 UNL1 -0.2326 27 CL 3.8314 0.0544 -0.0082 Cl 1 UNL1 0.0434 28 CL 5.7712 -2.2831 -0.0034 Cl 1 UNL1 -0.0410 29 H -1.2365 4.5074 0.0008 H 1 UNL1 0.2013 30 H -0.9300 -2.0406 -0.0015 H 1 UNL1 0.1917 31 H -3.5422 0.6449 -0.0020 H 1 UNL1 0.3541 32 H -3.1585 -2.0800 -0.8914 H 1 UNL1 0.1629 33 H -3.1603 -2.0701 0.9041 H 1 UNL1 0.1627 34 H -5.1947 -1.3211 2.1599 H 1 UNL1 0.1745 35 H -7.7131 -1.1210 2.0680 H 1 UNL1 0.1767 36 H -7.7121 -1.1754 -2.0739 H 1 UNL1 0.1766 37 H -5.1938 -1.3769 -2.1596 H 1 UNL1 0.1745 38 H 4.3879 -4.7150 0.0066 H 1 UNL1 0.1750 39 H 1.9436 -5.1818 0.0135 H 1 UNL1 0.1625 40 H 0.3248 -3.3418 0.0125 H 1 UNL1 0.1622 @BOND 1 37 18 1 2 36 17 1 3 18 17 ar 4 18 13 ar 5 17 16 ar 6 32 12 1 7 26 25 3 8 27 19 1 9 10 31 1 10 10 9 1 11 10 12 1 12 25 24 1 13 28 20 1 14 16 15 ar 15 30 8 1 16 19 20 ar 17 19 11 ar 18 9 8 ar 19 9 3 ar 20 4 3 ar 21 4 5 ar 22 8 7 ar 23 13 12 1 24 13 14 ar 25 20 21 ar 26 3 2 ar 27 29 5 1 28 5 1 ar 29 7 11 1 30 7 6 ar 31 2 1 ar 32 2 6 ar 33 12 33 1 34 1 24 1 35 11 23 ar 36 21 38 1 37 21 22 ar 38 23 22 ar 39 23 40 1 40 22 39 1 41 15 14 ar 42 15 35 1 43 14 34 1