@MOLECULE 4-[3-(1h-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile 39 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -7.4714 2.3161 0.0328 N.1 1 UNL1 -0.2153 2 C -6.4708 1.7359 0.0681 C.1 1 UNL1 0.0952 3 C -5.2465 1.0127 0.1107 C.ar 1 UNL1 -0.0152 4 C -4.0293 1.6961 0.1923 C.ar 1 UNL1 -0.1118 5 C -5.2764 -0.3862 0.0669 C.ar 1 UNL1 -0.1091 6 C -4.0852 -1.1013 0.1100 C.ar 1 UNL1 -0.1381 7 C -2.8674 -0.4183 0.1977 C.ar 1 UNL1 0.0016 8 C -2.8369 0.9779 0.2344 C.ar 1 UNL1 -0.1087 9 C -1.6212 -1.1930 0.2475 C.ar 1 UNL1 0.0299 10 N -0.6312 -0.8253 -0.5539 N.ar 1 UNL1 -0.1090 11 N 0.4712 -1.5827 -0.4906 N.ar 1 UNL1 -0.2010 12 C 0.6007 -2.7513 0.3722 C.ar 1 UNL1 0.1954 13 N -0.4360 -3.0895 1.1990 N.ar 1 UNL1 -0.2350 14 C -1.5074 -2.3392 1.1480 C.ar 1 UNL1 0.0047 15 C 1.6818 -1.4794 -1.1866 C.ar 1 UNL1 0.1992 16 N 2.4505 -2.5192 -0.7756 N.ar 1 UNL1 -0.1964 17 N 1.8282 -3.2692 0.1377 N.ar 1 UNL1 -0.1294 18 C 2.0596 -0.3861 -2.1107 C.3 1 UNL1 -0.2258 19 C 2.4218 0.8108 -1.3183 C.ar 1 UNL1 -0.1111 20 C 1.8160 2.0576 -1.3649 C.ar 1 UNL1 -0.0228 21 C 3.4556 0.8681 -0.3238 C.ar 1 UNL1 -0.1417 22 C 4.3964 -0.0157 0.2128 C.ar 1 UNL1 -0.0383 23 C 5.2204 0.4519 1.2213 C.ar 1 UNL1 -0.2754 24 C 3.4244 2.2017 0.2107 C.ar 1 UNL1 0.2412 25 N 2.4217 2.9146 -0.4408 N.ar 1 UNL1 -0.3598 26 N 4.2313 2.6736 1.1929 N.ar 1 UNL1 -0.4056 27 C 5.1078 1.7899 1.6795 C.ar 1 UNL1 0.0806 28 H -4.0136 2.7865 0.2230 H 1 UNL1 0.1691 29 H -6.2306 -0.9111 -0.0034 H 1 UNL1 0.1702 30 H -1.8802 1.5029 0.2925 H 1 UNL1 0.1786 31 H -4.1049 -2.1911 0.0627 H 1 UNL1 0.1691 32 H -2.3420 -2.5883 1.8203 H 1 UNL1 0.2101 33 H 2.9270 -0.7082 -2.7449 H 1 UNL1 0.1977 34 H 1.2304 -0.1680 -2.8255 H 1 UNL1 0.1817 35 H 1.0016 2.3948 -1.9808 H 1 UNL1 0.1750 36 H 2.1888 3.8661 -0.2684 H 1 UNL1 0.3244 37 H 4.4659 -1.0433 -0.1534 H 1 UNL1 0.1832 38 H 5.9600 -0.2010 1.6767 H 1 UNL1 0.1712 39 H 5.7596 2.1626 2.4797 H 1 UNL1 0.1716 @BOND 1 34 18 1 2 33 18 1 3 18 19 1 4 18 15 1 5 35 20 1 6 20 19 ar 7 20 25 ar 8 19 21 ar 9 15 16 ar 10 15 11 ar 11 16 17 ar 12 10 11 ar 13 10 9 ar 14 11 12 ar 15 25 36 1 16 25 24 ar 17 21 24 ar 18 21 22 ar 19 37 22 1 20 29 5 1 21 1 2 3 22 31 6 1 23 5 6 ar 24 5 3 ar 25 2 3 1 26 6 7 ar 27 3 4 ar 28 17 12 ar 29 4 28 1 30 4 8 ar 31 7 8 ar 32 7 9 1 33 24 26 ar 34 22 23 ar 35 8 30 1 36 9 14 ar 37 12 13 ar 38 14 13 ar 39 14 32 1 40 26 27 ar 41 23 38 1 42 23 27 ar 43 27 39 1