@MOLECULE 8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-purine-1,7,9-triium-6-amine 43 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.5398 -1.4487 0.1402 C.ar 1 UNL1 -0.1798 2 C 1.5676 -0.5719 -0.4051 C.ar 1 UNL1 0.2083 3 C 0.8938 -2.7537 0.5140 C.ar 1 UNL1 0.4566 4 N 2.8595 -1.0416 -0.5645 N.ar 1 UNL1 -0.2912 5 N 2.2098 -3.1587 0.3435 N.ar 1 UNL1 -0.5265 6 C 3.1160 -2.3284 -0.1551 C.ar 1 UNL1 0.2625 7 N -0.6400 -0.7238 0.1783 N.ar 1 UNL1 -0.4129 8 C -0.3133 0.4959 -0.3129 C.ar 1 UNL1 0.1652 9 N 1.0295 0.6372 -0.6885 N.ar 1 UNL1 -0.4682 10 S -1.3952 1.8631 -0.4876 S.3 1 UNL1 0.1565 11 N 0.0257 -3.6532 1.0330 N.pl3 1 UNL1 -0.5246 12 C 3.9123 -0.1412 -1.0596 C.3 1 UNL1 -0.0879 13 C 4.5956 0.5745 0.1152 C.3 1 UNL1 -0.2827 14 C 5.6466 1.5643 -0.4148 C.3 1 UNL1 -0.2330 15 C 6.3909 2.1324 0.6726 C.1 1 UNL1 -0.0657 16 C 7.0160 2.6109 1.5919 C.1 1 UNL1 -0.2230 17 C -2.9884 1.1936 -0.0807 C.ar 1 UNL1 -0.1706 18 C -3.5610 1.6015 1.1240 C.ar 1 UNL1 -0.0701 19 C -4.8429 1.1847 1.4664 C.ar 1 UNL1 -0.2360 20 C -5.5522 0.3398 0.6081 C.ar 1 UNL1 0.0905 21 C -3.6817 0.3344 -0.9398 C.ar 1 UNL1 0.1241 22 C -4.9685 -0.0848 -0.5846 C.ar 1 UNL1 -0.2525 23 C -3.0901 -0.1647 -2.2123 C.3 1 UNL1 -0.4637 24 C -6.9347 -0.0937 0.9627 C.3 1 UNL1 -0.4640 25 H 4.1487 -2.7077 -0.2575 H 1 UNL1 0.2009 26 H -0.9334 -3.3851 1.1800 H 1 UNL1 0.3365 27 H 0.3248 -4.5711 1.2954 H 1 UNL1 0.3214 28 H 4.6429 -0.7190 -1.6659 H 1 UNL1 0.1478 29 H 3.4369 0.6126 -1.7432 H 1 UNL1 0.1915 30 H 3.8365 1.1198 0.7183 H 1 UNL1 0.1773 31 H 5.0624 -0.1518 0.8058 H 1 UNL1 0.1518 32 H 6.3323 1.0566 -1.1329 H 1 UNL1 0.1568 33 H 5.1422 2.3702 -1.0037 H 1 UNL1 0.1724 34 H 7.5446 3.0179 2.3732 H 1 UNL1 0.1853 35 H -3.0121 2.2456 1.8153 H 1 UNL1 0.1608 36 H -5.2879 1.5098 2.4019 H 1 UNL1 0.1523 37 H -5.5162 -0.7522 -1.2444 H 1 UNL1 0.1550 38 H -2.2386 -0.8382 -2.0054 H 1 UNL1 0.1812 39 H -3.8036 -0.7338 -2.8210 H 1 UNL1 0.1502 40 H -2.7080 0.6505 -2.8454 H 1 UNL1 0.1718 41 H -7.6752 0.6249 0.5787 H 1 UNL1 0.1625 42 H -7.1865 -1.0758 0.5402 H 1 UNL1 0.1561 43 H -7.0842 -0.1636 2.0487 H 1 UNL1 0.1571 @BOND 1 40 23 1 2 39 23 1 3 23 38 1 4 23 21 1 5 29 12 1 6 28 12 1 7 37 22 1 8 32 14 1 9 12 4 1 10 12 13 1 11 33 14 1 12 21 22 ar 13 21 17 ar 14 9 2 ar 15 9 8 ar 16 22 20 ar 17 4 2 ar 18 4 6 ar 19 10 8 1 20 10 17 1 21 14 13 1 22 14 15 1 23 2 1 ar 24 8 7 ar 25 25 6 1 26 6 5 ar 27 17 18 ar 28 13 30 1 29 13 31 1 30 1 7 ar 31 1 3 ar 32 5 3 ar 33 3 11 1 34 42 24 1 35 41 24 1 36 20 24 1 37 20 19 ar 38 15 16 3 39 24 43 1 40 11 26 1 41 11 27 1 42 18 19 ar 43 18 35 1 44 19 36 1 45 16 34 1