68846 -OEChem-03282413093D 36 38 0 0 0 0 0 0 0999 V2000 -1.7580 -1.2840 1.6641 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 2.1900 -1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 0.1848 -0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 1.8355 0.3321 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2284 -1.2479 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 0.6955 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -2.0244 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 0.1017 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.0585 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.6275 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1291 -1.9209 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 1.8073 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -3.4167 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 0.6247 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -3.3071 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 2.3193 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -4.0545 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 1.7311 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.5435 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 2.5361 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 0.1703 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 -0.0925 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -1.3754 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 2.2799 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -4.0205 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2032 0.1761 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 -3.7993 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 3.1731 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -5.1322 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 2.1278 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 1.0480 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 0.8989 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 2.4704 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 3.3967 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 1.8882 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 2.9629 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 68846 > 0.6 > 1 7 8 5 2 3 6 4 > 28 1 -0.2 10 0.33 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.57 20 0.27 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 4 -0.81 5 0.12 6 0.12 7 0.1 8 0.1 9 0.57 > 3.4 > 5 1 2 acceptor 1 4 cation 6 1 3 5 6 7 8 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00010CEE00000001 > 93.6304 > 25.41 > 10165383 225 17836129788723863913 10764073 3 13485828230400910173 108231 29 17615415761747438187 10871710 139 16965499330436886692 11265709 11 17113255001617368362 11357001 24 17976534241336538954 11370993 70 18341328972017403008 12035758 1 18337399227729720146 12553582 1 17113543615093384591 12643181 29 18412827998323896348 12716301 132 17824289118102999378 12788726 201 17685495742652264338 12839892 36 18337387244660129435 13004483 165 17476061905859949234 13134695 92 17691401915184237407 13140716 1 18337110072844958338 13681431 1 17767959835968209906 14022347 108 16822528721381245998 14790565 3 15599487400496048932 15042514 8 17976541937628107826 15230672 131 18408610267435447046 16110190 28 18262777616195262130 16945 1 18124594176395298103 19049666 15 17973733467472323141 19930374 2 18193567889314810083 20600515 1 16455149442400132018 20832881 197 17399242945759238785 21029758 11 17617380576151817679 21033648 29 18271232924151937936 21041028 32 17478058155040492169 21524375 3 18341326781494105573 21731228 192 18411696625304911728 22112679 90 17184483551066133980 22182313 1 17895766067718948357 23388829 49 16179329897872082537 23402539 116 18053095418017484815 23419403 2 17758720725733311931 23559900 14 17898586284166695671 23728640 28 18193544778364686090 25222932 49 15366476203366040769 2748010 2 18117869713878293835 3091708 16 9408017980994534542 3187 122 16613879905615123161 352729 6 18118136976818524693 4663303 62 18194966240672372101 532947 4 18269272361985986486 58807428 26 18335707151979472467 7364860 26 18195808457962842741 81228 2 17764027269438692014 84936 182 18200313191324975425 84936 31 17700111232481559310 90316 7 17545889681494652338 9862522 239 18337385049720565042 9981440 41 18412255130020254625 > 399.61 5.54 4.67 1.29 0.78 3.88 0.2 -5.7 1.03 -3.17 -0.02 0.01 -0.01 1.91 > 851.714 > 222.5 > 2 5 10 $$$$