@MOLECULE 6-butyl-5-{[2'-(1h-tetrazol-5-yl)-4-biphenylyl]methyl}-2,5,7,10-tetraazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-4(8),6-dien-3-one 70 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.8693 0.7886 0.6583 C.ar 1 UNL1 -0.0272 2 C -0.9570 -0.3987 -0.0716 C.ar 1 UNL1 -0.1186 3 C -2.1420 -0.7258 -0.7207 C.ar 1 UNL1 -0.1698 4 C -3.2449 0.1265 -0.6195 C.ar 1 UNL1 -0.0505 5 C -3.1577 1.3123 0.1114 C.ar 1 UNL1 -0.1457 6 C -1.9664 1.6437 0.7518 C.ar 1 UNL1 -0.1472 7 C -4.5065 -0.2361 -1.2774 C.ar 1 UNL1 0.0015 8 C -5.5793 -0.7712 -0.5509 C.ar 1 UNL1 -0.0616 9 C -6.7729 -1.0911 -1.2101 C.ar 1 UNL1 -0.0870 10 C -6.8895 -0.8891 -2.5816 C.ar 1 UNL1 -0.1550 11 C -5.8195 -0.3619 -3.3033 C.ar 1 UNL1 -0.1066 12 C -4.6321 -0.0358 -2.6529 C.ar 1 UNL1 -0.1549 13 C -5.5124 -0.9972 0.8797 C.ar 1 UNL1 0.1689 14 N -6.5442 -0.9571 1.7701 N.ar 1 UNL1 -0.2597 15 N -6.0450 -1.2459 2.9829 N.ar 1 UNL1 -0.0207 16 N -4.7680 -1.4680 2.9309 N.ar 1 UNL1 -0.0786 17 N -4.3791 -1.3332 1.6318 N.ar 1 UNL1 -0.2799 18 N 1.4773 1.3335 0.3421 N.ar 1 UNL1 -0.2137 19 N 2.6934 2.1463 -1.3838 N.ar 1 UNL1 -0.4199 20 C 1.6186 2.3709 -0.5752 C.ar 1 UNL1 0.2497 21 C 3.2387 0.9537 -0.9866 C.ar 1 UNL1 0.1262 22 C 2.4881 0.4188 0.0778 C.ar 1 UNL1 -0.1966 23 C 2.7702 -0.8895 0.6499 C.2 1 UNL1 0.6195 24 C 4.4302 0.2401 -1.5191 C.3 1 UNL1 -0.1217 25 C 0.7174 3.5421 -0.6760 C.3 1 UNL1 -0.2796 26 C 0.9204 4.5461 0.4699 C.3 1 UNL1 -0.2559 27 C 0.4294 1.1408 1.3346 C.3 1 UNL1 -0.1010 28 C 2.3363 5.1439 0.4809 C.3 1 UNL1 -0.2511 29 C 3.2628 4.4080 1.4483 C.3 1 UNL1 -0.4394 30 O 2.0556 -1.5024 1.4202 O.2 1 UNL1 -0.5499 31 N 4.9161 -0.6282 -0.3953 N.3 1 UNL1 -0.2508 32 N 3.8686 -1.5067 0.0345 N.am 1 UNL1 -0.3868 33 C 4.3633 -2.8288 0.4787 C.3 1 UNL1 0.1000 34 C 5.6031 -2.6730 1.3871 C.3 1 UNL1 -0.3001 35 C 6.6967 -1.9231 0.6044 C.3 1 UNL1 -0.2718 36 C 6.1098 -1.4550 -0.7520 C.3 1 UNL1 0.0434 37 C 5.7565 -2.6949 -1.6044 C.3 1 UNL1 -0.3044 38 C 4.7730 -3.5787 -0.8141 C.3 1 UNL1 -0.2860 39 H -0.0910 -1.0663 -0.1303 H 1 UNL1 0.1839 40 H -2.2100 -1.6390 -1.3117 H 1 UNL1 0.1670 41 H -4.0208 1.9743 0.1800 H 1 UNL1 0.1642 42 H -1.9022 2.5673 1.3258 H 1 UNL1 0.1599 43 H -7.6137 -1.4948 -0.6382 H 1 UNL1 0.1796 44 H -7.8193 -1.1424 -3.0892 H 1 UNL1 0.1593 45 H -5.9116 -0.2037 -4.3774 H 1 UNL1 0.1530 46 H -3.7948 0.3801 -3.2137 H 1 UNL1 0.1666 47 H -3.4134 -1.4200 1.3567 H 1 UNL1 0.3562 48 H 5.2535 0.9524 -1.7611 H 1 UNL1 0.1759 49 H 4.1727 -0.3139 -2.4488 H 1 UNL1 0.1531 50 H -0.3436 3.2092 -0.7102 H 1 UNL1 0.1603 51 H 0.8973 4.0523 -1.6528 H 1 UNL1 0.1805 52 H 0.7009 4.0706 1.4433 H 1 UNL1 0.1375 53 H 0.1764 5.3596 0.3626 H 1 UNL1 0.1369 54 H 0.7307 0.3101 2.0363 H 1 UNL1 0.2075 55 H 0.3406 2.0598 1.9621 H 1 UNL1 0.1608 56 H 2.2883 6.2148 0.7526 H 1 UNL1 0.1288 57 H 2.7695 5.1125 -0.5397 H 1 UNL1 0.1520 58 H 2.9089 4.4720 2.4816 H 1 UNL1 0.1367 59 H 4.2760 4.8244 1.4175 H 1 UNL1 0.1410 60 H 3.3500 3.3448 1.1864 H 1 UNL1 0.1584 61 H 3.5334 -3.3557 1.0117 H 1 UNL1 0.1654 62 H 5.9563 -3.6601 1.7245 H 1 UNL1 0.1408 63 H 5.3274 -2.1125 2.2999 H 1 UNL1 0.1563 64 H 7.5766 -2.5625 0.4327 H 1 UNL1 0.1352 65 H 7.0471 -1.0465 1.1798 H 1 UNL1 0.1520 66 H 6.8338 -0.7975 -1.2850 H 1 UNL1 0.1391 67 H 6.6716 -3.2539 -1.8592 H 1 UNL1 0.1412 68 H 5.3095 -2.3839 -2.5646 H 1 UNL1 0.1432 69 H 3.8771 -3.8020 -1.4201 H 1 UNL1 0.1492 70 H 5.2254 -4.5496 -0.5558 H 1 UNL1 0.1405 @BOND 1 45 11 1 2 11 12 ar 3 11 10 ar 4 46 12 1 5 44 10 1 6 12 7 ar 7 10 9 ar 8 68 37 1 9 49 24 1 10 67 37 1 11 48 24 1 12 51 25 1 13 37 38 1 14 37 36 1 15 24 21 1 16 24 31 1 17 69 38 1 18 19 21 ar 19 19 20 ar 20 40 3 1 21 66 36 1 22 7 4 1 23 7 8 ar 24 9 43 1 25 9 8 ar 26 21 22 ar 27 38 70 1 28 38 33 1 29 36 31 1 30 36 35 1 31 3 4 ar 32 3 2 ar 33 50 25 1 34 25 20 1 35 25 26 1 36 4 5 ar 37 20 18 ar 38 8 13 1 39 57 28 1 40 31 32 1 41 39 2 1 42 2 1 ar 43 32 33 1 44 32 23 am 45 22 18 ar 46 22 23 1 47 5 41 1 48 5 6 ar 49 18 27 1 50 53 26 1 51 64 35 1 52 26 28 1 53 26 52 1 54 33 61 1 55 33 34 1 56 28 56 1 57 28 29 1 58 35 65 1 59 35 34 1 60 23 30 2 61 1 6 ar 62 1 27 1 63 6 42 1 64 13 17 ar 65 13 14 ar 66 60 29 1 67 27 55 1 68 27 54 1 69 47 17 1 70 34 62 1 71 34 63 1 72 59 29 1 73 29 58 1 74 17 16 ar 75 14 15 ar 76 16 15 ar