71040265 -OEChem-05062413073D 46 48 0 0 0 0 0 0 0999 V2000 2.4772 1.0087 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8181 1.3781 -1.4262 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 -0.9960 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4206 1.6257 0.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -0.4133 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 0.6463 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 0.8285 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -1.3038 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 1.5803 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -0.5276 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -0.0351 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.9886 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -2.0426 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 0.0724 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -0.9749 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9177 -2.0357 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.0791 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.9675 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 -0.0558 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 1.3156 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 -0.5874 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 2.1059 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4083 0.2880 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 -0.9917 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 0.2528 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 1.5153 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 0.5166 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 -1.7996 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -2.1011 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.0957 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 2.3705 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.2124 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -0.1680 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4453 0.7589 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3961 2.1305 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.8121 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -2.8751 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.9199 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -2.8624 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.9058 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 -0.6679 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -1.9874 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 1.7686 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 -1.6516 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 3.1809 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1094 -0.0763 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 6 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 36 1 0 0 0 0 4 22 2 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 25 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 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 71040265 > 0.8 > 1 39 29 4 46 37 49 31 27 36 48 42 18 44 22 16 32 41 8 43 23 2 30 15 40 9 45 24 5 11 47 19 14 17 35 7 38 10 26 3 20 21 13 28 25 12 34 33 6 > 30 1 -0.57 11 0.57 12 0.12 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.29 19 -0.14 2 -0.99 20 -0.15 21 -0.15 22 0.16 23 0.16 3 -0.55 34 0.36 35 0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.06 6 0.27 > 6.2 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 13 14 15 16 17 rings 6 4 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043BFD0900000001 > 52.1723 > 40.596 > 10 15 18187086135942612689 10066227 112 17846776334283335064 10378564 45 17489869341443546760 10638233 991 18262236728386650508 106641 1 17385731322343146203 10906281 52 18261119590566324342 11724838 91 10953747712097425442 11796584 16 16200426996864483902 11858739 19 14405188374300897350 12166972 35 13110962041797245962 12236239 1 18343299262726617619 12390115 104 18342458136658436027 12516196 113 13334739020442561623 12596602 18 16081079355569822377 12670543 26 14117800215165485891 12730499 353 17822291267432782154 13533116 47 18272932679239685506 13782708 43 11458693985666785296 13914758 101 14261362314227039275 13955234 65 16950831515522074474 14020679 6 17313388971330201585 14211702 104 8790600450642994289 14251732 16 12035453843613440166 14251752 14 13542468639823560329 14251764 18 18335419093297899023 14461889 52 12901550165473102812 14790565 3 18335136479511504133 14849402 71 17968669335620938189 14933364 13 18342177769271448409 15183329 4 16415481536565187203 15188451 53 10159704569086344118 15461852 350 18201995539638195677 15475509 8 18338528460631261924 15685185 35 16156272899464003764 15716309 27 15068339008420584121 15880784 105 11602815761794971486 1768 4 16371015169652636540 17857418 61 10447934974917919524 18222031 100 11743841395744321642 19377110 9 15430034366088645402 19489759 90 12895357698510024587 19958102 18 13183021795982228989 20281389 69 18131626786184800929 20621476 66 18412829083779757025 21033648 29 17987786540667187066 21623969 137 14418128504740827336 21637258 2 12035451653533475611 21756936 100 18413102884093229311 220451 1 18272086110556325246 22061861 79 15626223528704850412 22079108 93 14779547902813588482 22224240 67 17821729425744304059 23081809 10 18338222825904614398 23198884 109 16200148803374213809 23402539 116 10303815397617673507 23536379 177 17418372506250810847 23559900 14 8502356820923528711 2838139 119 16916781856264686521 293599 30 18342454833591215059 29717793 49 14836127671899357280 3004659 81 14548738409189569998 3009799 131 12175617365587970635 312425 54 12468905456403779293 4015057 19 11455593444365291175 4325135 7 12973608837183526394 4340502 62 14562526280727993600 474113 269 12966582876620921412 4938544 92 16515679989167644285 5104073 3 18042108994711042306 531348 171 12751249082045043149 542803 24 18341606036194491246 559249 180 9367348137706737097 5718773 13 9583253734021273108 59682541 35 18113909282090972761 59682541 52 16415482610502216372 59755656 215 15985112881512388244 59755656 520 18335417971953355795 7226269 152 18131634469966066265 7495541 125 12685095882206467158 9996256 80 18412822517176038911 > 452.52 19.06 1.9 1.25 1.97 0.07 0.02 9.62 0.71 -0.98 0.11 0.45 0.15 -0.59 > 963.129 > 247.7 > 2 5 10 $$$$