69851062 -OEChem-04192416443D 56 58 0 0 0 0 0 0 0999 V2000 2.2004 1.9048 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -3.5336 0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -1.2552 0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 -0.4875 0.6276 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 0.2754 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7312 -0.9967 -0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 -0.0767 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 1.0976 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5908 0.2254 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0441 -0.2449 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -0.0862 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 1.0784 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 -0.2960 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 2.2623 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.0829 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 1.1415 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 2.2528 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -1.0245 -0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 0.6220 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -0.8351 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.8113 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 -0.0043 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -1.2853 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0058 1.0687 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.4641 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 1.1925 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -2.4167 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1191 1.3827 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3917 -0.7760 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0936 0.3845 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 1.3031 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 0.0550 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0797 -1.3188 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 0.2559 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -0.9915 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 3.1841 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -1.1807 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 3.1671 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 -0.2961 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 -1.7427 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 1.2106 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -1.4095 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 1.5385 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.3651 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -0.3923 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 -2.1760 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1882 1.8268 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2755 0.1002 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 1.2685 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4639 1.9658 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 -2.5383 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -1.4876 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -3.2414 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6579 2.3072 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3408 -1.5847 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6067 0.5111 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 2 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 22 1 0 0 0 0 6 29 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 22 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 69851062 > 1.2 > 1 52 82 92 64 28 89 19 90 72 63 46 32 50 24 77 69 26 45 13 48 14 71 39 60 38 59 47 15 41 85 81 73 83 93 42 43 58 33 91 23 67 74 4 55 54 84 40 70 21 65 34 53 22 88 27 79 61 62 29 17 35 51 31 94 80 36 9 76 68 87 78 10 44 30 2 57 86 11 8 5 3 37 75 56 18 66 6 7 20 16 49 12 25 > 43 1 -0.57 10 0.14 11 -0.15 12 -0.14 13 0.1 14 -0.15 15 0.12 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.17 23 0.3 24 0.14 25 0.57 26 -0.15 27 0.06 28 -0.15 29 0.16 3 -0.48 30 -0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.37 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.55 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.12 8 0.09 9 0.37 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 6 13 15 18 19 20 21 rings 6 6 22 26 28 29 30 rings 6 7 8 11 12 14 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0429D7B600000001 > 119.3052 > 45.671 > 10066227 112 17894628167425417925 10554248 39 18413392016806510781 11181472 205 18335143033959087061 11456790 92 9151181922160164782 11475781 23 16877943832584765385 11719270 70 17274819126326576095 11828532 37 15338832118574640606 12166972 35 14979959189690219851 12522641 126 16844738512343204838 12539765 74 16298394586942972162 12838862 33 18341887524736618488 13383665 225 16661221252060894940 13533116 47 18343585114085268042 14118638 360 18336550430127436608 14251764 18 18060139842475469792 14294032 229 16772689723805729137 15183329 4 17846497041677141485 15461852 350 17604146039284981419 1577012 14 17704080564674735057 23081809 10 17775573009751803867 23522609 53 17630355045515098089 23569943 247 14474752194125567308 23576562 1 18196929088483468597 255183 451 18056769715711583806 3633792 109 18409452453400506481 394071 54 18187091667164105596 4073 2 18041285468975942243 4169191 19 18335708234844123481 4516262 110 18340769330001260844 504579 68 18060139859977092701 57359948 33 16950564346517054070 6009941 240 17530970215349669529 > 585.72 25.94 2.33 1.64 34.98 1.19 0.06 -6.52 -10.79 -4.75 -0.35 1.68 0.17 -0.57 > 1249.166 > 323.8 > 2 5 10 $$$$