@MOLECULE (2r)-2-{[4-(benzylamino)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}-1-butanol 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.5099 2.6225 2.2045 O.3 1 UNL1 -0.5387 2 N 0.1274 -1.4162 -0.0650 N.ar 1 UNL1 -0.3095 3 N -2.0298 1.9939 -0.0446 N.pl3 1 UNL1 -0.5023 4 N -2.0406 -0.3525 -0.0804 N.ar 1 UNL1 -0.5958 5 N 0.7045 -2.6631 -0.0633 N.ar 1 UNL1 -0.2778 6 N 0.0414 0.9437 -0.0292 N.ar 1 UNL1 -0.6561 7 N 2.1361 -0.1595 -0.0896 N.pl3 1 UNL1 -0.4803 8 C -2.9306 -3.5127 -0.0948 C.3 1 UNL1 -0.0089 9 C -1.5971 -2.8675 -0.0837 C.ar 1 UNL1 -0.2369 10 CA -3.4960 2.0307 -0.1631 C.3 1 UNL1 0.0651 11 C -1.3115 -1.4994 -0.0791 C.ar 1 UNL1 0.3491 12 C -3.9359 3.4033 -0.6982 C.3 1 UNL1 -0.2869 13 C -1.3498 0.8116 -0.0639 C.ar 1 UNL1 0.5613 14 C 0.7803 -0.1806 -0.0484 C.ar 1 UNL1 0.6013 15 C -0.3245 -3.5306 -0.0735 C.ar 1 UNL1 0.0077 16 C -4.1008 1.7748 1.2434 C.3 1 UNL1 -0.0366 17 C -3.6871 -3.1245 -1.3753 C.3 1 UNL1 -0.4476 18 C -3.7325 -3.0851 1.1449 C.3 1 UNL1 -0.4464 19 C -3.4861 3.6210 -2.1394 C.3 1 UNL1 -0.4398 20 C 2.8658 1.1148 0.0299 C.3 1 UNL1 -0.0565 21 C 4.3381 0.8108 0.0394 C.ar 1 UNL1 -0.0541 22 C 5.0134 0.6673 1.2522 C.ar 1 UNL1 -0.1387 23 C 5.0222 0.6502 -1.1662 C.ar 1 UNL1 -0.1348 24 C 6.3734 0.3656 1.2576 C.ar 1 UNL1 -0.1525 25 C 6.3820 0.3496 -1.1570 C.ar 1 UNL1 -0.1530 26 C 7.0581 0.2050 0.0537 C.ar 1 UNL1 -0.1362 27 H -2.8073 -4.6253 -0.0751 H 1 UNL1 0.1297 28 HA -3.8405 1.2145 -0.8580 H 1 UNL1 0.1704 29 H -5.0402 3.4762 -0.6338 H 1 UNL1 0.1500 30 H -3.5561 4.2102 -0.0386 H 1 UNL1 0.1539 31 H -1.5174 2.8647 -0.0513 H 1 UNL1 0.3341 32 H -0.1550 -4.5958 -0.0746 H 1 UNL1 0.1862 33 H1 -5.1707 2.0354 1.2844 H 1 UNL1 0.1402 34 H2 -3.9629 0.7199 1.5477 H 1 UNL1 0.1437 35 H -3.8572 -2.0398 -1.4105 H 1 UNL1 0.1612 36 H -4.6588 -3.6200 -1.4294 H 1 UNL1 0.1360 37 H -3.1148 -3.3933 -2.2686 H 1 UNL1 0.1415 38 H -3.8857 -1.9973 1.1512 H 1 UNL1 0.1608 39 H -3.2025 -3.3459 2.0665 H 1 UNL1 0.1420 40 H -4.7148 -3.5631 1.1676 H 1 UNL1 0.1365 41 H 2.6570 -1.0323 -0.0409 H 1 UNL1 0.3524 42 H -2.3942 3.6053 -2.2336 H 1 UNL1 0.1474 43 H -3.8336 4.5860 -2.5251 H 1 UNL1 0.1425 44 H -3.8755 2.8401 -2.8050 H 1 UNL1 0.1502 45 H 2.5415 1.6547 0.9540 H 1 UNL1 0.1652 46 H 2.5824 1.7834 -0.8216 H 1 UNL1 0.1704 47 H -2.5652 2.3782 2.3050 H 1 UNL1 0.3183 48 H 4.4796 0.7866 2.1943 H 1 UNL1 0.1580 49 H 4.4928 0.7542 -2.1133 H 1 UNL1 0.1602 50 H 6.9017 0.2514 2.2024 H 1 UNL1 0.1517 51 H 6.9174 0.2225 -2.0965 H 1 UNL1 0.1517 52 H 8.1199 -0.0351 0.0596 H 1 UNL1 0.1504 @BOND 1 44 19 1 2 43 19 1 3 37 17 1 4 42 19 1 5 19 12 1 6 49 23 1 7 51 25 1 8 36 17 1 9 35 17 1 10 17 8 1 11 23 25 ar 12 23 21 ar 13 25 26 ar 14 28 10 1 15 46 20 1 16 12 29 1 17 12 10 1 18 12 30 1 19 10 3 1 20 10 16 1 21 8 9 1 22 8 27 1 23 8 18 1 24 7 14 1 25 7 41 1 26 7 20 1 27 9 11 ar 28 9 15 ar 29 4 11 ar 30 4 13 ar 31 11 2 ar 32 32 15 1 33 15 5 ar 34 2 5 ar 35 2 14 ar 36 13 3 1 37 13 6 ar 38 31 3 1 39 14 6 ar 40 20 21 1 41 20 45 1 42 21 22 ar 43 26 52 1 44 26 24 ar 45 18 38 1 46 18 40 1 47 18 39 1 48 16 33 1 49 16 34 1 50 16 1 1 51 22 24 ar 52 22 48 1 53 24 50 1 54 1 47 1