100472 -OEChem-05042415353D 38 40 0 0 0 0 0 0 0999 V2000 2.1818 0.6651 1.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 0.7753 -0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -0.1893 -1.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 1.4041 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 0.3153 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 1.9864 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 0.6603 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 1.6034 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 -0.2501 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 0.1160 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 1.0590 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 1.0651 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 0.4842 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.5294 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -0.0610 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -2.0747 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -0.0413 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 -1.3404 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -0.6247 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 -1.4295 1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 -1.6150 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 -0.9787 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 2.2986 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 2.9125 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 0.4965 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 2.1794 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.4618 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 1.2233 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0372 1.4829 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -2.1154 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 1.1781 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3035 0.5106 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 -3.0709 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -1.7650 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -0.5308 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 -1.9122 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -2.2381 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 -1.0912 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 17 1 0 0 0 0 3 22 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 26 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 100472 > 0.8 > 2 8 7 1 3 5 4 6 > 34 1 -0.57 10 -0.15 11 -0.15 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.43 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 0.16 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.14 6 0.2 7 -0.15 8 -0.15 > 5 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 3 17 19 20 21 22 rings 6 4 5 7 8 10 11 rings 6 9 13 14 15 16 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001887800000002 > 71.6476 > 30.446 > 10 15 11600002171901078279 10299344 5 17967535657849295647 10670039 82 12396568591008271270 10692045 39 12463304570216284820 10753850 27 18409728460746751328 11524674 6 17917710219322826775 11545043 162 17988921150330323841 11646440 116 16845574210310830978 12596602 18 13830130589701646022 12633257 1 15769487720471548464 12760667 363 18272931622608619801 12895836 83 11458426851485610193 13167372 99 10807942552715886070 13288520 33 18334575750847257733 13533116 47 18270680982135950584 13668630 136 18335986385532133862 13673619 4 18408322194023113845 13685833 64 18342738520317710648 13782708 43 18338230583253601319 13862211 1 17847058913514611509 13911987 19 12829480468422497961 13914758 101 17346317069125118729 14123256 34 18413676811497671526 14216079 64 18343301461924147927 14251752 14 17821722802318969645 14251764 18 13758348986066995938 14251764 30 18334010609711416319 14341114 176 15913324681225138264 14347332 77 17531235115741902148 14420673 8 18408886248337174051 14681490 219 14851603284437321710 14739800 52 11095617645235705999 15183329 4 17385721378897821787 15188451 53 18060416902283946048 15238133 3 12751238142605189282 15348495 7 16558459893947850387 15419008 145 11815350243623701766 15475509 8 16515399643260845813 16994733 274 8574447439007324063 1813 80 18341338816736923964 18222031 100 18260267447627557616 193927 3 18272937124108473608 19784866 240 18408045112919123341 20028762 73 18202003239724045862 21267235 1 18272657843648885740 21637258 2 18411976966304683072 21641784 216 13695853801812074687 221357 26 16153426130393580972 22224240 67 13973965402966326005 23016692 55 18261109668885571048 23035841 295 18260829293700212579 23198884 109 16009030570957704813 23522609 53 17970658244786826756 23559900 14 18263640826748239785 249999 5 18127968827117256152 25122255 55 18412833507754567803 270888 7 9439396930956015370 2767999 5 8214142949761091670 2838139 119 7853573461729620210 2916195 48 11167947961312417791 3004659 81 18113335323535062416 312425 54 15410892963913426614 3383291 50 18131349730656520255 3472631 163 10737296735892271674 351380 3 18411417302360010798 3663271 9 13254794633498074015 4107672 100 17458338594943742597 439807 62 18040714740546622970 465052 167 18342461473309825244 5104073 3 16127804326748108919 53794403 172 11315182498131408286 543368 44 11458419138162183423 559249 180 18413107234995171001 57724786 102 12679165134262146882 59682541 52 14490460955727691242 7970288 3 18410009918876428354 8863177 126 18339361997233969555 960060 61 17022619792870639320 > 436.92 18.96 1.87 1.22 4.76 0.22 -0.02 13.37 1.91 -0.34 -0.37 0.96 -0.07 0.2 > 952.513 > 236.1 > 2 5 10 $$$$