5280656 -OEChem-03292405283D 41 42 0 1 0 0 0 0 0999 V2000 2.2635 -0.8403 0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.4966 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 2.4477 0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -0.1602 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 2.6673 -0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 -3.4305 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.3937 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5114 0.0649 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5031 1.5653 0.0386 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6145 -1.0925 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7188 0.3160 -0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0382 -2.4125 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -0.6278 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 -0.3781 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -0.3762 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -0.1503 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 0.4806 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 -0.5733 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8773 0.6944 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6359 -0.3594 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9188 0.2746 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.4795 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 0.1197 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 1.8067 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.2170 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 0.1871 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 -2.3706 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -2.6886 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 2.3026 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -0.2175 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 2.4726 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0665 -1.5262 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.7993 -1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -3.1721 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -0.2264 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 -0.5642 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 0.8437 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -1.0697 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 1.1924 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 -0.6863 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9499 0.4423 0.7954 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 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 5280656 > 0.8 > 1 8 48 41 37 32 2 46 15 40 38 6 25 20 47 29 10 51 44 26 45 19 42 3 14 7 22 12 4 31 24 33 9 50 49 11 5 34 18 39 35 17 43 28 16 21 36 13 23 30 27 > 32 1 -0.56 10 0.28 11 0.56 12 0.28 13 0.42 14 -0.29 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 29 0.4 3 -0.68 30 0.4 31 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 6 16 17 18 19 20 21 rings > 21 > 5 > 0 > 1 > 0 > 0 > 1 > 1 > 0050939000000001 > 56.3387 > 60.959 > 10411042 1 18121496848710731114 10595046 47 18272086128337067687 10688039 33 17967812721657957701 10912923 1 18060700594075723979 12107183 9 17766566750783651507 12166972 35 18272934929385921713 12236239 1 18060137656864649885 12616971 3 18272933804715763335 12730499 353 18187650214971480770 13167372 99 18271529702402520241 13533116 47 18412263908859307226 13785724 45 17768257803556976126 13911852 28 18048030774922455650 13955234 65 18408879625513233506 14251764 18 18273212010489112628 14341114 176 18334298660763202325 15081414 286 18187083966177513692 15183329 4 18343300358180537997 15250474 111 18058714901735781319 15348495 7 17386575785902032401 1577012 14 18131072632788709577 17844677 252 18336548214282637677 19427546 62 18191023602744965476 19489759 90 16343705431064079019 20157964 124 18410011057010456975 20281389 69 18344146995267189153 20511986 3 17917418852466233257 20645477 70 18335134263482679950 21033648 29 17604132801615624405 21267235 1 18410295766556607438 21315763 178 18130782365101275591 220451 1 18272090509109063111 22224240 67 18341603855168613842 2303208 19 17240772761620256139 23081809 10 17917708007561640607 23402539 116 17561080315738840413 23536379 177 18272933813099982651 23557571 272 14476971064488017691 23559900 14 18335420213630216251 239999 70 17530684320793601448 29717793 49 17632584855180005948 3004659 81 17988929950496435534 3014965 18 18262231128097234887 335352 9 18410294727369869798 345986 75 18199458870889881434 34797466 226 14764346089355091537 3545911 37 18334295387496806981 4073 2 18261114140184410131 46194498 28 17385726898342274220 5104073 3 18411983594072536003 542803 24 17917713517598492925 7495541 125 13407079223238720317 8272917 22 18412266134016454358 90127 26 17894346645198766381 > 396.95 17.87 2.24 0.92 19.17 0.6 0.06 -0.38 1.45 -5.11 0.08 1.21 -0.06 -1.14 > 820.595 > 224.3 > 2 5 10 $$$$