@MOLECULE n~7~-butyl-n~2~-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CL -3.3266 2.5574 0.3260 Cl 1 UNL1 -0.0959 2 N 2.2945 1.2913 -0.5424 N.3 1 UNL1 -0.4971 3 N 1.6784 -0.9173 -0.0358 N.ar 1 UNL1 -0.2836 4 N 0.3207 -0.6794 -0.0292 N.ar 1 UNL1 -0.4016 5 N 3.2305 -2.7565 0.2711 N.2 1 UNL1 -0.4699 6 N -1.5379 -2.2278 0.3974 N.pl3 1 UNL1 -0.4530 7 N 0.7587 -2.9282 0.3965 N.ar 1 UNL1 -0.5028 8 C 3.2636 2.3962 -0.5579 C.3 1 UNL1 -0.0621 9 C 2.5161 3.7272 -0.7291 C.3 1 UNL1 -0.2955 10 C 2.6734 0.0183 -0.2516 C.3 1 UNL1 0.4817 11 C 1.7791 4.1396 0.5515 C.3 1 UNL1 -0.2458 12 C 1.9507 -2.3240 0.2295 C.ar 1 UNL1 0.4854 13 C 3.9838 -0.4859 -0.1836 C.2 1 UNL1 -0.5260 14 C 4.2061 -1.8567 0.0701 C.2 1 UNL1 0.3596 15 C -0.2093 -1.9106 0.2453 C.ar 1 UNL1 0.4422 16 C 0.9577 5.4063 0.3177 C.3 1 UNL1 -0.4418 17 C -2.5925 -1.3313 0.1346 C.ar 1 UNL1 0.2090 18 C -3.8379 -1.8525 -0.2916 C.ar 1 UNL1 -0.0588 19 C 5.6004 -2.3862 0.1324 C.3 1 UNL1 -0.4540 20 C -2.4443 0.0468 0.3433 C.ar 1 UNL1 -0.2269 21 C -4.9022 -0.9798 -0.5080 C.ar 1 UNL1 -0.1134 22 C -4.0254 -3.3125 -0.5253 C.3 1 UNL1 -0.4440 23 C -3.5301 0.8710 0.0963 C.ar 1 UNL1 0.0644 24 C -4.7622 0.3958 -0.3237 C.ar 1 UNL1 -0.2134 25 H 3.8642 2.3992 0.3813 H 1 UNL1 0.1451 26 H 3.9755 2.2402 -1.4031 H 1 UNL1 0.1466 27 H 1.8041 3.6620 -1.5770 H 1 UNL1 0.1586 28 H 3.2385 4.5154 -1.0175 H 1 UNL1 0.1486 29 H 1.3020 1.5291 -0.5276 H 1 UNL1 0.3492 30 H 1.1129 3.3251 0.8997 H 1 UNL1 0.1475 31 H 2.5036 4.3028 1.3719 H 1 UNL1 0.1352 32 H 4.8267 0.1731 -0.3373 H 1 UNL1 0.1912 33 H 1.5787 6.2342 -0.0396 H 1 UNL1 0.1394 34 H 0.4710 5.7390 1.2424 H 1 UNL1 0.1471 35 H 0.1654 5.2418 -0.4227 H 1 UNL1 0.1502 36 H -1.7495 -3.2250 0.4681 H 1 UNL1 0.3409 37 H 6.1527 -1.9466 0.9766 H 1 UNL1 0.1703 38 H 6.1558 -2.1621 -0.7898 H 1 UNL1 0.1685 39 H 5.6177 -3.4832 0.2685 H 1 UNL1 0.1882 40 H -1.4985 0.4647 0.6989 H 1 UNL1 0.2061 41 H -5.8640 -1.3753 -0.8361 H 1 UNL1 0.1563 42 H -3.2898 -3.7089 -1.2435 H 1 UNL1 0.1651 43 H -5.0160 -3.5462 -0.9424 H 1 UNL1 0.1600 44 H -3.9412 -3.8907 0.4077 H 1 UNL1 0.1599 45 H -5.5990 1.0653 -0.5077 H 1 UNL1 0.1695 @BOND 1 27 9 1 2 26 8 1 3 42 22 1 4 28 9 1 5 43 22 1 6 41 21 1 7 38 19 1 8 9 8 1 9 9 11 1 10 8 2 1 11 8 25 1 12 2 29 1 13 2 10 1 14 22 18 1 15 22 44 1 16 21 24 ar 17 21 18 ar 18 45 24 1 19 35 16 1 20 32 13 1 21 24 23 ar 22 18 17 ar 23 10 13 1 24 10 3 1 25 13 14 2 26 33 16 1 27 3 4 ar 28 3 12 ar 29 4 15 ar 30 14 19 1 31 14 5 1 32 23 1 1 33 23 20 ar 34 19 39 1 35 19 37 1 36 17 20 ar 37 17 6 1 38 12 5 2 39 12 7 ar 40 15 7 ar 41 15 6 1 42 16 11 1 43 16 34 1 44 20 40 1 45 6 36 1 46 11 30 1 47 11 31 1