3388249 -OEChem-03282411243D 59 61 0 0 0 0 0 0 0999 V2000 -7.5408 1.2824 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.2841 2.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -2.0247 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 0.9922 1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 1.0852 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 0.8613 0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -0.9960 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 1.3777 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 0.3443 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 2.3229 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 1.6445 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 0.0616 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0590 1.9930 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2434 1.9387 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.1791 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 -1.1888 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 0.1150 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 1.3561 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -2.2310 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 0.1631 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 0.0885 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 1.3321 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -1.0781 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -1.0540 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -2.4246 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 2.6713 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4302 0.1635 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -3.0094 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -2.9660 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -2.3576 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.5068 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 2.2164 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1929 0.9285 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8087 -0.6079 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 2.9898 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 2.8619 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 2.5016 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 0.7767 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 -0.5966 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2267 -0.4364 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6397 2.9172 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2431 1.4010 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 2.8308 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8244 2.1362 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 0.8721 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 -1.6840 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -2.9581 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 2.2637 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 -2.0494 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 -1.9931 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3974 2.8369 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 2.7149 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 3.5064 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6076 0.7259 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8088 -0.8517 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0194 0.6009 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -3.4172 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -3.3301 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 -2.0990 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 45 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 46 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 3 0 0 0 17 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 3388249 > 1.2 > 1 47 91 24 77 109 45 52 12 101 71 88 87 29 2 89 78 34 55 102 54 69 106 100 86 4 60 42 83 53 72 57 21 14 37 82 79 73 97 11 80 93 64 40 33 35 43 15 59 90 25 85 39 92 49 16 103 94 70 20 96 75 62 3 61 44 110 108 104 99 81 38 107 18 63 31 68 26 28 84 7 66 41 5 17 95 6 36 56 58 105 67 30 48 27 98 10 46 50 19 76 51 8 32 65 13 9 22 74 23 > 38 1 -0.56 10 0.27 12 0.28 13 0.28 14 0.3 15 0.62 16 0.12 17 0.09 18 -0.14 19 -0.11 2 -0.57 20 -0.14 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.14 27 0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.57 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 -0.54 8 0.27 9 0.27 > 11.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 3 25 28 29 30 rings 6 1 5 9 10 12 13 rings 6 17 18 20 22 23 24 rings > 30 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 0033B35900000001 > 67.4202 > 50.752 > 10076449 9 18130791209135595075 10454371 7 18342458166480380501 10674148 151 16630522904456217857 10835480 77 18271524303887228440 12013929 94 18411703193818791929 12539745 222 16660933300458715635 13540713 4 17844516923887386848 14674994 50 15194988527187709725 14931854 50 18199166474644767317 15064981 194 18263663894616627468 15131766 46 14275746242144590726 15183329 4 18413388722577150186 15575132 122 18341620373286137302 15849732 13 17894634742445433109 17492 54 18263909000564110327 18608769 82 18411139169738560851 21236236 1 18411985796826223338 21360443 126 18409726274703414429 23559900 14 18200587115880996640 23569943 247 12965201907570935364 23576562 1 18189056550199070989 249057 3 18408324393173009028 4073 2 18187930629407637578 4258327 124 17968393324037442980 484989 97 18270962461612921659 5171179 24 17771895301991348609 5486654 2 18342172237797027121 59567204 34 18410574011770678511 59755656 520 18334850602652439679 6328613 192 18408603677494417324 7237137 82 18341338898119100060 > 578.97 21.84 3.22 1.16 15.27 1.32 -0.21 -13.11 9.16 -3.41 0.04 -0.8 0.05 0.12 > 1222.044 > 324.1 > 2 5 10 $$$$