@MOLECULE n-{3-[(4-anilino-8-cyanopyrazolo[1,5-a][1,3,5]triazin-2-yl)amino]phenyl}acetamide 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.3382 -0.2429 2.1540 O.2 1 UNL1 -0.4761 2 N -2.7324 -1.0203 -0.0789 N.ar 1 UNL1 -0.3117 3 N -0.7310 -2.2170 -0.5426 N.pl3 1 UNL1 -0.4556 4 N -0.7542 2.5105 -0.1773 N.pl3 1 UNL1 -0.4409 5 N -0.7229 0.1575 -0.3954 N.2 1 UNL1 -0.6111 6 N -2.7799 1.3897 0.0527 N.pl3 1 UNL1 -0.5613 7 N -3.5699 -2.1121 0.0233 N.ar 1 UNL1 -0.2647 8 N 3.7887 0.9079 0.8068 N.am 1 UNL1 -0.5878 9 N -6.8212 1.3170 0.7062 N.1 1 UNL1 -0.2684 10 C -1.3593 -1.0229 -0.3390 C.3 1 UNL1 0.6142 11 C -3.4470 0.2213 0.0947 C.ar 1 UNL1 0.4230 12 C -1.4329 1.3230 -0.1644 C.cat 1 UNL1 0.5876 13 C 0.6620 2.6088 -0.2767 C.ar 1 UNL1 0.2521 14 C -4.7838 -0.1691 0.3016 C.ar 1 UNL1 -0.2989 15 C 0.6796 -2.3349 -0.7185 C.ar 1 UNL1 0.1954 16 C 1.4962 1.6995 0.3759 C.ar 1 UNL1 -0.2547 17 C 2.8822 1.8245 0.2364 C.ar 1 UNL1 0.2642 18 C -4.7913 -1.6110 0.2481 C.ar 1 UNL1 0.0762 19 C 1.1877 3.6730 -1.0236 C.ar 1 UNL1 -0.2740 20 C 3.4219 2.8815 -0.5229 C.ar 1 UNL1 -0.2951 21 C 2.5696 3.7948 -1.1325 C.ar 1 UNL1 -0.0563 22 C 1.3167 -3.4200 -0.0997 C.ar 1 UNL1 -0.1970 23 C 1.3981 -1.4372 -1.5146 C.ar 1 UNL1 -0.1534 24 C 2.6837 -3.5964 -0.2865 C.ar 1 UNL1 -0.1205 25 C 2.7657 -1.6314 -1.6876 C.ar 1 UNL1 -0.1168 26 C 3.4096 -2.7065 -1.0779 C.ar 1 UNL1 -0.1826 27 C -5.8920 0.6489 0.5219 C.1 1 UNL1 0.1861 28 C 3.4529 -0.1067 1.7157 C.2 1 UNL1 0.6170 29 C 4.6033 -1.0038 2.0823 C.3 1 UNL1 -0.5360 30 H -1.2745 -3.0738 -0.3992 H 1 UNL1 0.3530 31 H -1.3005 3.3712 -0.1178 H 1 UNL1 0.3475 32 H 1.0652 0.8878 0.9742 H 1 UNL1 0.2275 33 H -5.6560 -2.2495 0.3728 H 1 UNL1 0.1974 34 H 0.5332 4.3814 -1.5222 H 1 UNL1 0.1659 35 H 4.4957 2.9902 -0.6305 H 1 UNL1 0.1534 36 H 2.9915 4.6166 -1.7121 H 1 UNL1 0.1484 37 H 0.7577 -4.1077 0.5314 H 1 UNL1 0.1641 38 H 0.9023 -0.5846 -1.9854 H 1 UNL1 0.1915 39 H 4.7562 0.9962 0.5163 H 1 UNL1 0.3099 40 H 3.1890 -4.4338 0.1921 H 1 UNL1 0.1490 41 H 3.3304 -0.9338 -2.3047 H 1 UNL1 0.1521 42 H 4.4756 -2.8564 -1.2253 H 1 UNL1 0.1455 43 H 5.4630 -0.4532 2.4817 H 1 UNL1 0.1733 44 H 4.9375 -1.5996 1.2216 H 1 UNL1 0.1763 45 H 4.2854 -1.7186 2.8611 H 1 UNL1 0.1923 @BOND 1 41 25 1 2 38 23 1 3 36 21 1 4 25 23 ar 5 25 26 ar 6 34 19 1 7 23 15 ar 8 42 26 1 9 21 19 ar 10 21 20 ar 11 26 24 ar 12 19 13 ar 13 15 3 1 14 15 22 ar 15 35 20 1 16 3 30 1 17 3 10 1 18 20 17 ar 19 5 10 1 20 5 12 2 21 10 2 1 22 24 22 ar 23 24 40 1 24 13 4 1 25 13 16 ar 26 4 12 1 27 4 31 1 28 12 6 1 29 22 37 1 30 2 7 ar 31 2 11 ar 32 7 18 ar 33 6 11 1 34 11 14 ar 35 17 16 ar 36 17 8 1 37 18 14 ar 38 18 33 1 39 14 27 1 40 16 32 1 41 39 8 1 42 27 9 3 43 8 28 am 44 44 29 1 45 28 29 1 46 28 1 2 47 29 43 1 48 29 45 1