9570310 -OEChem-03282420463D 36 37 0 0 0 0 0 0 0999 V2000 5.9609 0.8799 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 -0.2175 0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 0.4945 -0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 -0.5406 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0009 -0.0385 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 0.3164 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.2197 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.1198 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 1.3967 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -0.9428 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.1856 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1559 0.8717 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 -1.4890 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -0.8761 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.1998 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.2228 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 0.5443 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 1.5576 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -1.8940 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1811 2.0796 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -2.1095 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 2.3823 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -1.8069 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 0.4999 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 1.5703 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 1.4168 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1037 -1.3774 0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7954 -2.2078 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 -1.9088 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 1.3529 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -2.2316 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 2.0284 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 2.5906 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 -1.8860 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3635 -1.6801 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -2.9082 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 9570310 > 0.6 > 1 2 6 4 5 3 > 27 1 -0.57 10 -0.15 11 0.42 12 0.37 13 0.37 14 -0.12 15 -0.14 16 -0.14 17 0.54 18 -0.14 19 0.14 2 -0.84 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.46 30 0.4 31 0.15 32 0.15 33 0.15 4 -0.49 5 0.1 6 0.1 7 -0.15 8 -0.15 9 -0.15 > 3 > 6 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 11 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings > 19 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0092080600000001 > 74.8006 > 30.446 > 10 15 18337099181752310512 10354089 29 18272651268750391600 10366900 7 15864073152374459212 10688039 33 18334575720271654188 11724838 91 18200588211134105918 117890 112 17846503608465943793 12107183 9 17763747585362987747 12236239 1 17918274251016551511 12507560 40 18410007715494479844 12596602 18 18272653445792487131 12616971 3 17703782626529339524 12670543 26 8430322333344987331 13073987 5 18411979122890092272 13167372 99 18059861614663236745 13533116 47 18409167680226906058 13551218 46 18335420136606121987 13668630 136 13767924602921630792 13862211 1 18334579066625625519 1420 363 17676210164939180761 14211702 104 18115599278360280339 14251732 16 18341331188346939699 14251764 18 18408601474898867970 14341114 176 18410294696735262708 15196674 1 18410009918564776116 15475509 35 17459454590983282426 15880784 105 18411986879595715355 17844677 252 18408890603101559972 1813 80 16805323280098551052 18222031 100 16515406261552059150 19141452 34 18409449219533096007 19433438 28 18335135363083718724 19489759 90 16732977627215532317 20645477 70 18341895148145521174 21065198 57 18409445886595970892 21065199 12 18410007711262737892 21130935 74 18342739611071274651 21150785 3 14201411481804578438 21267235 1 18341054017681918054 23402539 116 18410852166737481255 23522609 53 18118998873275489516 23559900 14 18334573581155699553 239999 70 18409169892541225686 26918003 58 18040716999962619057 29717793 49 12252176351792683138 314173 85 17095241423662729757 351380 180 18409729573259227915 3545911 37 18341612629296253732 4073 2 18114748251911953034 42 15 18334577931894020182 4214541 1 18336826403176902069 465052 167 18412546479728067574 5104073 3 18340197480580112536 5374978 207 18411138039096265760 542803 24 16343983611004301652 5924683 9 18200306757886069543 59755656 520 14908180854399614349 7495541 125 17846493781285254611 77779 3 18409446986160372180 > 370.2 16.1 1.69 0.78 3.3 0.15 0.02 2.29 4.38 -0.69 0.06 0.16 -0.08 0.18 > 780.441 > 208.4 > 2 5 10 $$$$