@MOLECULE 6-[4-(4-fluorophenyl)-1,3-oxazol-5-yl]-3-isopropyl-2h-[1,2,4]triazolo[4,3-a]pyridin-4-ium 39 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.6500 -0.6380 -0.0189 C.ar 1 UNL1 -0.2791 2 C -1.2219 -3.6264 -0.2003 C.ar 1 UNL1 0.0280 3 C 0.9244 1.6796 -1.4971 C.ar 1 UNL1 -0.3493 4 C 4.7019 -0.4562 0.9534 C.3 1 UNL1 0.2218 5 C 0.0198 0.6860 -1.2785 C.ar 1 UNL1 -0.1754 6 C -4.7754 1.4945 0.5049 C.ar 1 UNL1 0.0805 7 C 2.2384 1.5423 -0.9697 C.ar 1 UNL1 0.3196 8 F -5.6609 2.4634 0.6812 F 1 UNL1 -0.0461 9 C -5.2092 0.2857 -0.0384 C.ar 1 UNL1 -0.2734 10 C -4.2702 -0.7240 -0.2215 C.ar 1 UNL1 -0.1827 11 C -3.4514 1.7291 0.8744 C.ar 1 UNL1 -0.2555 12 C -2.5290 0.7056 0.6855 C.ar 1 UNL1 -0.2168 13 C -2.9299 -0.5156 0.1290 C.ar 1 UNL1 0.1478 14 C -1.9596 -1.5709 -0.0737 C.ar 1 UNL1 0.0837 15 N -2.3219 -2.9349 -0.0151 N.ar 1 UNL1 -0.3958 16 O -0.1173 -2.8136 -0.3917 O.2 1 UNL1 -0.0183 17 C -0.6002 -1.5114 -0.3194 C.ar 1 UNL1 -0.2413 18 C 0.3817 -0.4840 -0.5273 C.ar 1 UNL1 0.1938 19 N 2.5733 0.3621 -0.2322 N.ar 1 UNL1 -0.0860 20 C 3.9193 0.5202 0.1471 C.ar 1 UNL1 0.0797 21 C 6.0021 -0.7972 0.2164 C.3 1 UNL1 -0.9309 22 C 4.9959 0.1570 2.3284 C.3 1 UNL1 -0.9184 23 N 3.3459 2.3242 -1.0000 N.ar 1 UNL1 -0.3118 24 N 4.3327 1.7132 -0.3390 N.ar 1 UNL1 -0.1609 25 H 1.9701 -1.5162 0.5503 H 1 UNL1 0.2962 26 H -1.0299 -4.6800 -0.2283 H 1 UNL1 0.2640 27 H 0.6943 2.5841 -2.0647 H 1 UNL1 0.2714 28 H 4.1126 -1.3987 1.0953 H 1 UNL1 0.1417 29 H -0.9978 0.7481 -1.6735 H 1 UNL1 0.2168 30 H -6.2517 0.1300 -0.3089 H 1 UNL1 0.2193 31 H -4.5741 -1.6904 -0.6335 H 1 UNL1 0.2222 32 H -3.1444 2.6818 1.3034 H 1 UNL1 0.2147 33 H -1.4895 0.8547 0.9827 H 1 UNL1 0.2051 34 H 6.6196 -1.4890 0.7989 H 1 UNL1 0.2784 35 H 5.8056 -1.2569 -0.7589 H 1 UNL1 0.2523 36 H 6.6012 0.1067 0.0300 H 1 UNL1 0.2923 37 H 5.5605 1.0959 2.2300 H 1 UNL1 0.2894 38 H 4.0756 0.3885 2.8753 H 1 UNL1 0.2499 39 H 5.5941 -0.5219 2.9457 H 1 UNL1 0.2734 @BOND 1 27 3 1 2 29 5 1 3 3 5 ar 4 3 7 ar 5 5 18 ar 6 23 7 ar 7 23 24 ar 8 7 19 ar 9 35 21 1 10 31 10 1 11 18 17 1 12 18 1 ar 13 16 17 ar 14 16 2 ar 15 24 20 ar 16 17 14 ar 17 30 9 1 18 19 1 ar 19 19 20 ar 20 26 2 1 21 10 9 ar 22 10 13 ar 23 2 15 ar 24 14 15 ar 25 14 13 1 26 9 6 ar 27 1 25 1 28 36 21 1 29 13 12 ar 30 20 4 1 31 21 34 1 32 21 4 1 33 6 8 1 34 6 11 ar 35 12 11 ar 36 12 33 1 37 11 32 1 38 4 28 1 39 4 22 1 40 37 22 1 41 22 38 1 42 22 39 1