50899554 -OEChem-04242418393D 43 46 0 0 0 0 0 0 0999 V2000 1.2326 3.2857 -0.9310 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 3.9978 0.2012 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 3.1839 1.2354 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -2.1917 -0.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 0.4853 0.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -0.6234 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 1.5091 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 0.1209 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 1.4228 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 -1.4207 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 1.6427 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -0.1408 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 1.2649 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 0.3758 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -1.0298 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 2.9835 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 -0.8814 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -2.3107 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -0.9691 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 0.2060 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 -0.6364 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -3.1469 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 -0.7955 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -1.0255 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2437 -2.6588 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6378 -1.7775 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 0.4082 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0148 -1.5560 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6827 0.6299 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5371 -0.3522 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8178 1.9236 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -1.8014 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -2.6804 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 -1.9661 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 0.3443 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 1.0318 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -4.1486 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -3.2714 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 -2.7205 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6861 1.1865 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6802 -2.3202 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0910 1.5633 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 -0.1803 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 36 1 0 0 0 0 9 20 2 0 0 0 0 10 21 1 0 0 0 0 10 25 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 25 38 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 27 29 2 0 0 0 0 27 40 1 0 0 0 0 28 30 2 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 M END > 50899554 > 0.8 > 1 14 10 5 11 4 8 13 9 6 3 12 7 2 > 43 1 -0.34 10 -0.62 11 -0.33 12 0.23 13 -0.15 14 0.29 15 0.05 16 1.2 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.43 21 0.16 22 -0.15 23 0.09 24 0.54 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.59 6 -0.71 7 -0.31 8 -0.55 9 -0.31 > 6 > 9 1 10 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 3 5 7 14 cation 5 5 6 11 12 13 rings 6 10 15 18 21 22 25 rings 6 23 26 27 28 29 30 rings 6 7 9 14 17 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0308AA6200000001 > 87.1509 > 45.672 > 10050765 1 18195527227947591143 10258705 36 18041293153095273027 10299344 5 18333453127626370199 10411042 1 18338798910674817024 11297750 10 18338786841485295824 11456790 92 17988936574385708611 11524674 6 17203605991404802695 11672396 167 18341604954586309535 117089 54 17983021046968052558 11719270 70 18060138725943086471 12107183 9 18272088309917327303 12166972 35 18187087247748428876 12539745 222 17559958706757710194 12592606 108 18413386549477179607 12616971 3 17917142905750450701 13248334 5 18266741475388058160 13533116 47 18339923817542257808 13673619 4 18186801365860796933 13685833 64 18411138022180303082 13782708 43 18186794807978829719 13885169 127 18336546023986232717 14068700 675 18272934890789024048 14117953 113 18202285779609689383 14216079 64 18412545383910182582 15183329 4 18408040689435144067 15419008 47 17894905218353907525 15439362 3 18191588773197219612 15840311 113 18188208814819344357 15927050 60 17909829079035845750 16090146 7 16081949052324355659 19301679 30 18126284143538682350 19841028 212 18041555820431000778 20501277 279 18201712999789430408 21049683 271 18334581252737631836 21130935 74 18267588091035718011 21150785 3 16081091471735822558 21267235 1 18412829062542349390 21315763 28 18412262861884214895 21781055 127 16486155970703284075 21792934 111 18201428168976776240 221357 26 18333730204587679060 22224240 67 10735872867891118405 23522609 53 18122378784898971124 23559900 14 18337386144742014289 249057 25 17846792823200627625 249057 3 18413387648624719535 3004659 81 18187362133918149011 3103668 31 18043244643962213813 3178227 256 18412549816432528611 335352 9 18411136944101320687 34797466 226 16515687775067509022 4073 2 17970067953318888619 4144715 1 17896606270632665329 439807 62 18260549991987925326 46194498 28 17458344178343250676 465052 167 18342459236048868270 484989 97 18335136467059547845 5758199 1 8142080970624845095 6697151 62 18197471026892362045 9962374 69 18271236218449434055 > 559.81 24.09 3.49 0.72 26.6 2.54 -0.02 -18.59 1.29 -5.81 -0.48 -0.08 0.09 0.51 > 1246.021 > 298.5 > 2 5 10 $$$$