69960502 -OEChem-05102422523D 44 47 0 1 0 0 0 0 0999 V2000 3.0774 -2.3046 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 3.3730 0.2304 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.1129 -3.1216 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 -1.1137 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.1175 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 2.0215 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 1.4241 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 0.5321 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 2.8373 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 2.5619 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 -0.9318 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 1.0777 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -1.6172 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -2.9838 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 -1.8855 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 4.7729 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -3.9265 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -2.0472 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -3.4227 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -1.5152 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 0.6760 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 0.0155 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7756 0.7855 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 2.7367 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 2.1729 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 0.9845 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 1.4982 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 3.4689 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 2.8168 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 2.7684 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 2.8356 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 0.4591 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 -1.8083 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5979 5.3852 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 5.1719 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1815 4.9068 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -4.0027 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -4.9920 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -4.1208 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 0.4215 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -1.0507 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 0.3071 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 3.8142 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5700 2.7930 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 69960502 > 0.8 > 1 7 13 6 11 2 12 10 4 3 9 8 5 > 35 1 -0.57 10 0.41 11 -0.05 12 -0.29 13 0.26 14 -0.15 15 -0.3 16 0.27 17 -0.15 18 0.4 19 -0.15 2 -0.81 20 0.54 21 0.43 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 0.03 32 0.15 33 0.15 37 0.27 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.62 7 0.14 8 -0.09 9 0.27 > 4.8 > 11 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 11 13 14 15 rings 6 2 7 8 9 10 12 rings 6 4 13 14 17 18 19 rings 6 6 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 042B833600000001 > 61.9192 > 55.933 > 100830 39 18338232795388891144 10411042 1 17618223248651708743 10670039 82 18190472730424593948 10871710 139 18340483473888843847 10937287 8 18266740190738311501 1100329 8 18122341273086559442 11135609 187 18264473032776340685 11513181 2 18201720630680582990 12107183 9 18191292802974566546 12173636 292 18410573976910033927 12293681 160 18046600547150968799 12390115 104 18342192071454528378 12403260 363 18266158570541475175 12788726 201 18263069076021668579 12925494 130 17761495794778670497 12978246 48 18337388232276046552 13140716 1 18263363598834775858 138480 1 17257652218551599111 13965767 371 17896883140628935710 14223995 32 18269542867943739056 14251764 38 18412258415838702694 14251764 75 18198351658412935697 14466204 15 17976250249672919626 14508225 48 17622431062771843911 14790565 3 18339083666120130136 14955137 171 17686909719091137931 15081414 286 17405149526028105751 151778 21 18194684756937318273 15320467 1 18338799043191880728 15322535 138 18338503180042865760 15400415 2 18338797784809031288 155225 5 18339361976281970024 16067690 210 17685749704142870024 17974551 9 14711966183920007265 19611394 137 17538010547169799515 19930381 70 17905608805173621121 21033650 10 18117865367851035772 21279426 13 18342746166103465414 21860390 5 17408235868231205415 23227448 37 18412262800947415055 23559900 14 18201158746565008230 24771293 8 18128271150313198587 283562 15 18337667616036336747 469060 322 18121237612446458331 5048184 11 18339362967843863272 5081480 168 17270917985702932750 508706 21 18340488954076839164 5104073 3 18333446556537320258 550186 7 18199482128417494132 5939293 188 17473258778374760623 6036956 94 18117280478704500813 6371009 1 18193813991003979449 653340 110 18339917246727987896 6700243 42 17335101169737218638 7288768 16 18041283188326754099 7808743 9 18411134740461026112 9981440 41 18408040702072256451 > 483.71 11.18 6.02 0.68 14.02 1.34 -0.04 10.46 0.95 -5.54 -0.04 -0.25 0.2 -0.06 > 1063.132 > 259.3 > 2 5 10 $$$$