@MOLECULE 2-(4-biphenylyl)[1,2,4]triazolo[5,1-a]isoquinoline 40 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 2.6781 1.3949 -0.0000 N.ar 1 UNL1 -0.1075 2 N 1.5930 -0.5575 0.0004 N.ar 1 UNL1 -0.4412 3 N 1.3582 1.7219 0.0002 N.ar 1 UNL1 -0.2973 4 C 2.8256 -0.0162 -0.0000 C.ar 1 UNL1 0.2201 5 C 4.1477 -0.5672 -0.0002 C.2 1 UNL1 -0.0567 6 C 5.2344 0.3333 -0.0003 C.3 1 UNL1 0.0278 7 C 0.7034 0.5220 0.0004 C.ar 1 UNL1 0.2349 8 C -0.7407 0.3606 0.0004 C.ar 1 UNL1 -0.0379 9 C 3.7449 2.2809 -0.0007 C.2 1 UNL1 0.0495 10 C 5.0019 1.7554 -0.0008 C.2 1 UNL1 -0.2355 11 C 4.3638 -1.9571 -0.0001 C.2 1 UNL1 -0.0948 12 C -3.5047 0.0325 -0.0002 C.ar 1 UNL1 0.0139 13 C 6.5431 -0.1920 0.0002 C.2 1 UNL1 -0.1648 14 C -1.5770 1.4825 0.0001 C.ar 1 UNL1 -0.1002 15 C -1.2911 -0.9268 0.0003 C.ar 1 UNL1 -0.0861 16 C -2.9584 1.3175 -0.0001 C.ar 1 UNL1 -0.1716 17 C -2.6717 -1.0890 -0.0000 C.ar 1 UNL1 -0.1759 18 C -4.9627 -0.1515 -0.0001 C.ar 1 UNL1 -0.0220 19 C 5.6549 -2.4466 0.0003 C.2 1 UNL1 -0.1559 20 C 6.7458 -1.5585 0.0006 C.2 1 UNL1 -0.1131 21 C -5.6516 -0.2443 1.2104 C.ar 1 UNL1 -0.1545 22 C -5.6519 -0.2459 -1.2106 C.ar 1 UNL1 -0.1544 23 C -7.0310 -0.4370 1.2077 C.ar 1 UNL1 -0.1431 24 C -7.0314 -0.4386 -1.2077 C.ar 1 UNL1 -0.1430 25 C -7.7205 -0.5366 0.0001 C.ar 1 UNL1 -0.1522 26 H 3.5057 3.3491 -0.0011 H 1 UNL1 0.1958 27 H 5.8704 2.4144 -0.0012 H 1 UNL1 0.1807 28 H 3.4994 -2.6273 -0.0003 H 1 UNL1 0.1814 29 H 7.3910 0.4909 0.0003 H 1 UNL1 0.1586 30 H -1.1430 2.4844 0.0001 H 1 UNL1 0.1708 31 H -0.6301 -1.7984 0.0004 H 1 UNL1 0.1799 32 H -3.6137 2.1866 -0.0002 H 1 UNL1 0.1605 33 H -3.1061 -2.0871 -0.0000 H 1 UNL1 0.1607 34 H 5.8368 -3.5203 0.0004 H 1 UNL1 0.1585 35 H 7.7581 -1.9618 0.0011 H 1 UNL1 0.1514 36 H -5.1090 -0.1680 2.1512 H 1 UNL1 0.1584 37 H -5.1092 -0.1709 -2.1514 H 1 UNL1 0.1584 38 H -7.5706 -0.5106 2.1497 H 1 UNL1 0.1495 39 H -7.5708 -0.5134 -2.1498 H 1 UNL1 0.1495 40 H -8.7969 -0.6913 0.0006 H 1 UNL1 0.1476 @BOND 1 37 22 1 2 39 24 1 3 22 24 ar 4 22 18 ar 5 24 25 ar 6 27 10 1 7 26 9 1 8 10 9 2 9 10 6 1 10 9 1 1 11 28 11 1 12 6 5 1 13 6 13 1 14 32 16 1 15 12 18 1 16 12 16 ar 17 12 17 ar 18 5 11 1 19 5 4 2 20 11 19 2 21 18 21 ar 22 16 14 ar 23 17 33 1 24 17 15 ar 25 4 1 ar 26 4 2 ar 27 1 3 ar 28 30 14 1 29 14 8 ar 30 25 40 1 31 25 23 ar 32 3 7 ar 33 13 29 1 34 13 20 2 35 15 8 ar 36 15 31 1 37 19 34 1 38 19 20 1 39 8 7 1 40 7 2 ar 41 20 35 1 42 23 21 ar 43 23 38 1 44 21 36 1