1206154 -OEChem-04252412023D 41 44 0 0 0 0 0 0 0999 V2000 -0.0226 3.0525 0.7261 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -1.0786 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 1.4991 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 -1.2597 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -1.6965 -0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 1.1925 0.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 1.1696 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 0.5674 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 0.5439 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 1.4735 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 2.5247 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -0.0628 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.8139 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -0.5852 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 0.0369 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 0.4481 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 0.2145 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 -0.5694 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -0.1583 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -0.6670 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8472 -1.8996 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9366 -0.2957 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 -2.4097 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1889 -1.6078 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7071 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2514 -1.3257 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 3.2401 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 0.1040 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.8390 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3731 -0.9643 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.2009 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -2.5454 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 0.3235 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 -3.4302 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 -2.0047 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 1.4448 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 1.1199 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 2.7672 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 -1.9351 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2211 -1.8270 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4427 -0.3268 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 1206154 > 0.8 > 1 7 5 3 6 4 8 2 > 35 1 -0.08 10 0.17 11 -0.11 12 0.51 13 0.81 14 0.09 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.3 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 -0.58 7 -0.05 8 -0.09 9 0.05 > 4 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 7 8 10 11 rings 6 14 17 21 22 23 24 rings 6 2 6 8 10 12 13 rings 6 9 15 16 18 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0012678A00000001 > 96.7686 > 35.604 > 10076449 9 17203058418077034182 10165383 225 18115585925792110949 11524674 6 17560803260326267183 11578080 2 16879893168281061943 11963148 33 18412539925102526654 12166972 35 18186525423087066588 12236239 1 17967251984297644458 12403259 226 18265043825186634473 12516196 113 18343863342404254472 12616971 3 15985101955110546033 12645989 146 18270398420959808159 13685833 64 18202004339240175002 13690498 29 18187365462987275967 13782708 43 18338795749431479899 13862211 1 18343022206970665066 14123256 34 18412550924459932618 14251752 14 18040712537586563556 14955137 171 18202283649278997057 15183329 4 17530683195343429822 15510800 12 17773889597663860086 15788980 27 17060621118308512377 17349148 13 17632583794170024817 17492 89 17982448510151188879 17844677 252 18333733545814253205 18222031 100 18343585170004037464 18681886 176 18334857243019622856 19141452 34 17346594218178270966 20028762 73 17917147329066528263 21033648 29 17274808148020486763 21033650 10 17677627357907249213 21150785 3 17168148957405844158 21267235 1 18411423934005819843 21279426 13 18410005533487712253 21682296 61 18201725067550324455 21792961 116 18334857169567413311 22393880 68 18260820501707108681 23198884 109 16515406261288243165 23522609 53 18120125929098272469 23559900 14 18265046015546063601 24771750 20 17760092113567030796 3004659 81 18187365441696919076 335352 9 18411699890123537469 3411729 13 18124304167867976672 4340502 62 13973969809301935364 44062 13 18336824290580538967 465052 167 18271813466280028550 5104073 3 18270402827674985865 59755656 215 18340770356171747686 6138700 20 18412266116599351010 636775 8 18341346539277993950 7495541 125 18336546126717515577 7970288 3 18413392042524196566 86090 222 17131012930829825734 8863177 126 18045228395188429651 > 510.46 16.4 2.5 1.21 7.11 1.09 -0.39 -10.61 -4.22 -1.46 0.29 0.65 0.24 1.79 > 1126.411 > 277.3 > 2 5 10 $$$$