@MOLECULE (5s)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-n-[(4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2115 1.6604 -1.4313 C.ar 1 UNL111111111 0.0345 2 C 3.4615 1.0580 -1.4145 C.ar 1 UNL111111111 -0.1983 3 C 3.5314 -0.3308 -1.5460 C.ar 1 UNL111111111 -0.0269 4 C 2.3639 -1.0794 -1.6810 C.ar 1 UNL111111111 -0.4124 5 C 1.1247 -0.4465 -1.7531 C.ar 1 UNL111111111 -0.0194 6 C 1.0411 0.9411 -1.6290 C.ar 1 UNL111111111 -0.2078 7 BR 2.0848 3.5382 -1.1437 Br 1 UNL111111111 -0.0864 8 S 2.4448 -2.8403 -1.7412 S.O2 1 UNL111111111 2.2298 9 O 3.8342 -3.2212 -1.8933 O.2 1 UNL111111111 -0.9109 10 O 1.4411 -3.3048 -2.6765 O.2 1 UNL111111111 -0.9103 11 C 1.9103 -3.4112 -0.1186 C.3 1 UNL111111111 -0.6320 12 C 2.9009 -3.1578 1.0200 C.3 1 UNL111111111 -0.0082 13 C 0.1337 0.5233 2.5270 C.3 1 UNL111111111 -0.0195 14 C 0.4033 2.0014 2.6119 C.2 1 UNL111111111 -0.2016 15 C 1.6349 2.5168 2.5399 C.2 1 UNL111111111 -0.1049 16 C 2.8567 1.6579 2.3666 C.3 1 UNL111111111 -0.0735 17 C 3.3217 -0.7005 1.5091 C.ar 1 UNL111111111 0.6767 18 C 1.3819 -1.6509 2.3775 C.ar 1 UNL111111111 0.6879 19 N 2.4271 0.3407 1.8798 N.ar 1 UNL111111111 -0.3673 20 N 1.3932 -0.2282 2.6981 N.ar 1 UNL111111111 -0.3185 21 O 0.5745 -2.4449 2.7634 O.2 1 UNL111111111 -0.4332 22 O 4.4113 -0.5600 1.0216 O.2 1 UNL111111111 -0.4694 23 N 2.6235 -1.9118 1.7400 N.ar 1 UNL111111111 -0.5493 24 C -0.5545 0.1421 1.1975 C.2 1 UNL111111111 0.5563 25 O -0.1732 -0.8265 0.5666 O.2 1 UNL111111111 -0.5583 26 C -2.3519 0.5459 -0.4310 C.3 1 UNL111111111 -0.0825 27 C -3.8742 0.6087 -0.1843 C.3 1 UNL111111111 -0.1187 28 C -4.6011 0.5316 -1.5375 C.3 1 UNL111111111 -0.2813 29 C -6.1165 0.6049 -1.3262 C.3 1 UNL111111111 -0.2676 30 C -6.5829 -0.5297 -0.3982 C.3 1 UNL111111111 -0.1740 31 C -5.8423 -0.4791 0.9476 C.3 1 UNL111111111 -0.2789 32 N -1.6167 0.9003 0.7911 N.am 1 UNL111111111 -0.5789 33 C -4.3286 -0.5470 0.7206 C.3 1 UNL111111111 -0.2730 34 C -8.0823 -0.3876 -0.1692 C.2 1 UNL111111111 0.3794 35 N -8.8724 -1.3671 -0.7863 N.pl3 1 UNL111111111 -0.6294 36 N -8.7045 0.5560 0.4562 N.2 1 UNL111111111 -0.6451 37 H 4.3772 1.6335 -1.2866 H 1 UNL111111111 0.1737 38 H 4.5180 -0.8178 -1.5216 H 1 UNL111111111 0.1933 39 H 0.2017 -1.0224 -1.8937 H 1 UNL111111111 0.1768 40 H 0.0715 1.4310 -1.6716 H 1 UNL111111111 0.1631 41 H 1.7020 -4.4996 -0.1905 H 1 UNL111111111 0.1940 42 H 0.9133 -2.9768 0.1257 H 1 UNL111111111 0.2097 43 H 3.9656 -3.1328 0.6647 H 1 UNL111111111 0.1883 44 H 2.8368 -3.9904 1.7666 H 1 UNL111111111 0.1607 45 H -0.5307 0.1893 3.3804 H 1 UNL111111111 0.1979 46 H -0.4763 2.6231 2.7573 H 1 UNL111111111 0.1581 47 H 1.8304 3.5862 2.6117 H 1 UNL111111111 0.1653 48 H 3.5494 2.0768 1.5924 H 1 UNL111111111 0.1810 49 H 3.4245 1.6000 3.3274 H 1 UNL111111111 0.1636 50 H -2.0534 -0.4762 -0.7702 H 1 UNL111111111 0.1759 51 H -2.0631 1.2513 -1.2441 H 1 UNL111111111 0.1378 52 H -4.1310 1.5770 0.3066 H 1 UNL111111111 0.1350 53 H -4.3361 -0.4067 -2.0619 H 1 UNL111111111 0.1489 54 H -4.2754 1.3545 -2.2010 H 1 UNL111111111 0.1408 55 H -6.6434 0.5342 -2.2984 H 1 UNL111111111 0.1519 56 H -6.3958 1.5890 -0.9059 H 1 UNL111111111 0.1410 57 H -6.3518 -1.5048 -0.8939 H 1 UNL111111111 0.1571 58 H -6.1008 0.4442 1.4988 H 1 UNL111111111 0.1405 59 H -6.1693 -1.3152 1.5945 H 1 UNL111111111 0.1448 60 H -1.9249 1.7158 1.2913 H 1 UNL111111111 0.3150 61 H -4.0527 -1.5197 0.2695 H 1 UNL111111111 0.1497 62 H -3.7964 -0.5090 1.6895 H 1 UNL111111111 0.1455 63 H -9.8636 -1.3211 -0.6087 H 1 UNL111111111 0.3030 64 H -8.5068 -2.2932 -0.8595 H 1 UNL111111111 0.2864 65 H -8.2065 1.3451 0.8199 H 1 UNL111111111 0.2739 @BOND 1 1 2 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 2 37 1 6 3 4 ar 7 3 38 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 39 1 12 6 40 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 12 1 17 11 41 1 18 11 42 1 19 12 23 1 20 12 43 1 21 12 44 1 22 13 14 1 23 13 20 1 24 13 24 1 25 13 45 1 26 14 15 2 27 14 46 1 28 15 16 1 29 15 47 1 30 16 19 1 31 16 48 1 32 16 49 1 33 17 19 ar 34 17 22 2 35 17 23 ar 36 18 20 ar 37 18 21 2 38 18 23 ar 39 19 20 ar 40 24 25 2 41 24 32 am 42 26 27 1 43 26 32 1 44 26 50 1 45 26 51 1 46 27 28 1 47 27 33 1 48 27 52 1 49 28 29 1 50 28 53 1 51 28 54 1 52 29 30 1 53 29 55 1 54 29 56 1 55 30 31 1 56 30 34 1 57 30 57 1 58 31 33 1 59 31 58 1 60 31 59 1 61 32 60 1 62 33 61 1 63 33 62 1 64 34 35 1 65 34 36 2 66 35 63 1 67 35 64 1 68 36 65 1