@MOLECULE 3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-4-ium-3-id-5-amine 38 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.7136 1.8350 0.2967 C.ar 1 UNL1 0.0289 2 C -0.7329 2.1307 -0.1843 C.ar 1 UNL1 0.4315 3 C 2.6996 0.8218 0.2049 C.ar 1 UNL1 -0.2355 4 C 1.4885 1.5240 0.0765 C.ar 1 UNL1 0.3094 5 C -3.9439 0.3435 0.0244 C.ar 1 UNL1 -0.2867 6 C -4.5071 -0.9215 0.0054 C.ar 1 UNL1 0.0768 7 CL -6.1581 -1.0773 0.4366 Cl 1 UNL1 -0.0928 8 C -3.8008 -2.0640 -0.3429 C.ar 1 UNL1 -0.2229 9 C -2.4611 -1.9188 -0.7029 C.ar 1 UNL1 -0.0740 10 C -1.8542 -0.6665 -0.7108 C.ar 1 UNL1 -0.1957 11 C -2.5876 0.4675 -0.3356 C.ar 1 UNL1 0.2406 12 N -2.0626 1.7814 -0.3427 N.pl3 1 UNL1 -0.4774 13 C -0.3982 3.5374 -0.1729 C.ar 1 UNL1 -0.4006 14 C 0.9153 3.9125 -0.0323 C.ar 1 UNL1 0.1487 15 N 0.1900 1.1675 -0.0535 N.ar 1 UNL1 -0.4823 16 N 1.8486 2.9196 0.0913 N.ar 1 UNL1 -0.1592 17 N 3.2018 3.0805 0.2303 N.ar 1 UNL1 -0.2696 18 C 2.8924 -0.6087 0.2301 C.ar 1 UNL1 0.1381 19 C 4.1209 -1.1534 -0.1520 C.ar 1 UNL1 -0.3169 20 C 1.8485 -1.4525 0.6328 C.ar 1 UNL1 -0.2438 21 C 2.0333 -2.8315 0.6486 C.ar 1 UNL1 -0.0489 22 C 3.2477 -3.3930 0.2721 C.ar 1 UNL1 -0.3127 23 C 4.2952 -2.5476 -0.1365 C.ar 1 UNL1 0.2697 24 N 5.4942 -3.1005 -0.5950 N.pl3 1 UNL1 -0.6374 25 H 4.7751 1.6744 0.4155 H 1 UNL1 0.1906 26 H -4.5292 1.2119 0.3165 H 1 UNL1 0.1738 27 H -4.2713 -3.0447 -0.3395 H 1 UNL1 0.1723 28 H -1.8782 -2.7975 -0.9858 H 1 UNL1 0.1626 29 H -0.8031 -0.5850 -1.0085 H 1 UNL1 0.2094 30 H -2.7417 2.5382 -0.3098 H 1 UNL1 0.3200 31 H -1.1771 4.2846 -0.2799 H 1 UNL1 0.1896 32 H 1.2639 4.9537 -0.0132 H 1 UNL1 0.1960 33 H 4.9269 -0.5096 -0.4830 H 1 UNL1 0.1568 34 H 0.8914 -1.0272 0.9310 H 1 UNL1 0.1754 35 H 1.2151 -3.4789 0.9635 H 1 UNL1 0.1420 36 H 3.3834 -4.4672 0.2831 H 1 UNL1 0.1503 37 H 6.2962 -2.5100 -0.6591 H 1 UNL1 0.2880 38 H 5.6929 -4.0519 -0.3712 H 1 UNL1 0.2859 @BOND 1 29 10 1 2 28 9 1 3 10 9 ar 4 10 11 ar 5 9 8 ar 6 37 24 1 7 24 38 1 8 24 23 1 9 33 19 1 10 8 27 1 11 8 6 ar 12 12 11 1 13 12 30 1 14 12 2 1 15 11 5 ar 16 31 13 1 17 2 13 ar 18 2 15 ar 19 13 14 ar 20 19 23 ar 21 19 18 ar 22 23 22 ar 23 15 4 ar 24 14 32 1 25 14 16 ar 26 6 5 ar 27 6 7 1 28 5 26 1 29 4 16 ar 30 4 3 ar 31 16 17 ar 32 3 18 1 33 3 1 ar 34 18 20 ar 35 17 1 ar 36 22 36 1 37 22 21 ar 38 1 25 1 39 20 21 ar 40 20 34 1 41 21 35 1