68606480 -OEChem-05072422383D 43 45 0 1 0 0 0 0 0999 V2000 1.4263 -1.7690 -0.8692 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0691 0.0229 2.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 2.5865 -1.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 1.1573 0.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 0.0965 1.6927 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 3.8083 1.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 0.4654 0.2339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0842 -0.7366 -0.7101 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2874 -1.6265 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 0.1532 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -0.5888 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.0723 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 2.1721 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -2.7006 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -1.3666 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9801 2.7374 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7343 -0.5160 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 0.7252 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -3.5149 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -2.1807 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 0.1874 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 3.2748 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 0.7954 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -3.2549 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 1.2016 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -0.3337 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.8760 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.1883 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -2.9156 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -0.5352 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 1.9485 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -1.0335 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3642 1.2161 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1734 -4.3460 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 -1.9781 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 4.0967 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 3.6451 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 2.4869 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 0.2331 -2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 1.3243 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3478 -3.8875 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 3.4211 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 4.2105 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 2 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 68606480 > 0.8 > 1 13 12 6 19 7 11 5 16 15 3 17 14 10 2 4 9 8 18 > 36 1 -0.33 10 0.57 11 0.1 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.36 43 0.36 5 -0.55 6 -0.99 7 0.36 8 0.37 9 -0.14 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 12 17 18 21 23 rings 6 9 14 15 19 20 24 rings 7 1 5 7 8 10 11 12 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 0416DA1000000001 > 82.7053 > 45.679 > 11578080 2 18057069963499078444 11582403 64 15795637216779211965 11833330 49 18263645224182372949 12160290 23 18196059249788240477 12236239 1 16371831006394696310 12714826 92 18130789005389954970 12788726 201 18334570295442505946 13681431 1 17760932140074922631 13955234 65 17327746094114458649 14251757 5 18334293214792156991 14363568 33 17473834299702316385 14713325 29 18412266138068464622 14955137 171 17112689848298329736 15420108 30 14173840837143783978 17357779 13 18130217284912894311 1813 80 18124888012119432242 20600515 1 17829301907535897139 21285901 2 18130230461999347775 21756936 100 17096672966786258532 22182313 1 17703217512466308448 22620623 9 18343302582498811407 22907989 373 18412825815125217397 23227448 37 18409171017221472308 23419403 2 17417804105904568624 23557571 272 18341888628147704272 23558518 356 18261116240355040690 23559900 14 18411136944444504398 3052486 1 18334847295664323359 3729539 64 17404607484197203646 458136 41 17835527016340206153 58260988 393 18187922945294348552 6442390 28 18195536891729197001 68521 5 18338236080147088823 7364860 26 17328017084854096103 81228 2 18409726283504222259 > 471.08 8.34 4.32 1.62 8.51 1.92 0.54 0.84 -2.23 -8.56 -0.16 0.62 0.23 0.76 > 994.449 > 263 > 2 5 10 $$$$