@MOLECULE 2-{pentyl[5-(1-piperidinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethanol 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3838 3.1794 -2.3911 O.3 1 UNL1 -0.5295 2 N 2.8637 -0.3826 1.4202 N.pl3 1 UNL1 -0.3702 3 N -1.3343 1.1932 -0.5852 N.3 1 UNL1 -0.4159 4 N -0.4718 -1.0286 -0.9101 N.ar 1 UNL1 -0.2922 5 N 1.7185 -1.7383 -0.0855 N.2 1 UNL1 -0.5309 6 N -1.4771 -1.5684 -1.6796 N.ar 1 UNL1 -0.3153 7 N 0.2115 -3.1120 -1.4657 N.ar 1 UNL1 -0.4535 8 C 3.3208 0.9856 1.7297 C.3 1 UNL1 -0.0778 9 C 4.0063 -1.3148 1.2914 C.3 1 UNL1 -0.0734 10 C 4.2603 1.5243 0.6348 C.3 1 UNL1 -0.3008 11 C 4.9844 -0.8518 0.1969 C.3 1 UNL1 -0.2977 12 C 5.4587 0.5824 0.4604 C.3 1 UNL1 -0.2662 13 C 1.7855 -0.5484 0.5637 C.2 1 UNL1 0.4692 14 C -0.3972 0.2150 -0.3059 C.3 1 UNL1 0.4824 15 C -2.7691 0.8542 -0.6282 C.3 1 UNL1 -0.0843 16 C 0.7459 0.4268 0.4709 C.2 1 UNL1 -0.5566 17 C -3.3067 0.4624 0.7580 C.3 1 UNL1 -0.3097 18 C -1.0433 2.5712 -0.1399 C.3 1 UNL1 -0.1358 19 C -4.7822 0.0670 0.6485 C.3 1 UNL1 -0.2623 20 C 0.6026 -2.0224 -0.7751 C.ar 1 UNL1 0.4748 21 C -5.3390 -0.3282 2.0226 C.3 1 UNL1 -0.2472 22 C 0.0497 3.1746 -1.0512 C.3 1 UNL1 -0.0126 23 C -6.8147 -0.7121 1.9175 C.3 1 UNL1 -0.4408 24 C -1.0382 -2.8044 -1.9953 C.ar 1 UNL1 0.1538 25 H 3.8523 0.9401 2.7087 H 1 UNL1 0.1463 26 H 2.4573 1.6650 1.8831 H 1 UNL1 0.1392 27 H 4.5074 -1.3620 2.2822 H 1 UNL1 0.1362 28 H 3.6322 -2.3448 1.0701 H 1 UNL1 0.1848 29 H 3.7108 1.6174 -0.3224 H 1 UNL1 0.1546 30 H 4.6018 2.5411 0.8942 H 1 UNL1 0.1369 31 H 5.8444 -1.5425 0.1461 H 1 UNL1 0.1421 32 H 4.4858 -0.9173 -0.7920 H 1 UNL1 0.1643 33 H 6.1009 0.6116 1.3597 H 1 UNL1 0.1327 34 H 6.0934 0.9307 -0.3755 H 1 UNL1 0.1374 35 H -2.9380 0.0280 -1.3637 H 1 UNL1 0.1945 36 H -3.3235 1.7270 -1.0400 H 1 UNL1 0.1488 37 H 0.8333 1.3356 1.0536 H 1 UNL1 0.1944 38 H -3.1809 1.2940 1.4738 H 1 UNL1 0.1389 39 H -2.7200 -0.3842 1.1668 H 1 UNL1 0.1543 40 H -0.7481 2.6214 0.9291 H 1 UNL1 0.1412 41 H -1.9691 3.1847 -0.2406 H 1 UNL1 0.1638 42 H -5.3746 0.8992 0.2259 H 1 UNL1 0.1341 43 H -4.8953 -0.7784 -0.0591 H 1 UNL1 0.1487 44 H -4.7579 -1.1747 2.4374 H 1 UNL1 0.1403 45 H -5.2144 0.5053 2.7386 H 1 UNL1 0.1302 46 H 1.0036 2.6206 -0.9846 H 1 UNL1 0.1295 47 H 0.2196 4.2418 -0.8225 H 1 UNL1 0.1410 48 H -7.2191 -1.0074 2.8918 H 1 UNL1 0.1403 49 H -7.4220 0.1215 1.5489 H 1 UNL1 0.1401 50 H -6.9609 -1.5558 1.2331 H 1 UNL1 0.1457 51 H -1.5926 -3.5073 -2.6026 H 1 UNL1 0.2032 52 H -0.6360 2.2609 -2.6445 H 1 UNL1 0.3290 @BOND 1 52 1 1 2 51 24 1 3 1 22 1 4 24 6 ar 5 24 7 ar 6 6 4 ar 7 7 20 ar 8 35 15 1 9 22 46 1 10 22 47 1 11 22 18 1 12 36 15 1 13 4 20 ar 14 4 14 1 15 32 11 1 16 20 5 2 17 15 3 1 18 15 17 1 19 3 14 1 20 3 18 1 21 34 12 1 22 29 10 1 23 14 16 1 24 41 18 1 25 18 40 1 26 5 13 1 27 43 19 1 28 31 11 1 29 11 12 1 30 11 9 1 31 42 19 1 32 12 10 1 33 12 33 1 34 16 13 2 35 16 37 1 36 13 2 1 37 10 30 1 38 10 8 1 39 19 17 1 40 19 21 1 41 17 39 1 42 17 38 1 43 28 9 1 44 50 23 1 45 9 2 1 46 9 27 1 47 2 8 1 48 49 23 1 49 8 26 1 50 8 25 1 51 23 21 1 52 23 48 1 53 21 44 1 54 21 45 1