10163454 -OEChem-04192416563D 67 73 0 0 0 0 0 0 0999 V2000 -4.8553 1.8784 0.7769 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 1.8076 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -0.2989 -0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -0.1714 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.3547 0.2567 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7389 -0.4986 0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7949 0.6838 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5834 0.2708 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8346 -0.6811 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0465 1.8042 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0717 0.4353 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3218 -0.5132 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5331 1.9623 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0975 -0.9214 -0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3084 1.5498 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5574 0.6034 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 0.8414 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 -0.5234 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 0.4710 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -1.7331 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0268 0.2494 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 -1.9549 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.9637 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -1.1922 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -0.7110 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -2.0748 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -0.1408 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -2.9358 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 -1.0125 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -2.3855 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 0.8353 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5993 1.0664 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 2.2919 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4215 0.0477 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4682 2.5087 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7989 0.2644 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3222 1.4950 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7756 0.0954 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2045 -1.5320 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5662 2.7151 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 1.2725 -1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 -0.4616 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 -1.4542 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 -0.3600 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3421 2.1706 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1688 2.8347 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1716 -1.0611 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6000 -1.8437 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3862 1.4528 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9627 2.4062 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3903 0.7784 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6396 0.4903 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 -1.0844 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 1.4318 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -2.5116 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 1.0369 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -2.9062 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 0.8082 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.9264 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 -4.0039 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 -3.0514 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 -1.1978 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4405 3.0896 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 -0.9092 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 3.4665 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4638 -0.5212 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3946 1.6645 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 31 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 58 1 0 0 0 0 5 24 2 0 0 0 0 5 26 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 6 62 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 22 2 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > 10163454 > 1 > 1 4 2 3 > 43 1 -0.57 17 0.57 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 0.13 25 -0.15 26 0.23 27 -0.15 28 -0.15 29 0.12 3 -0.55 30 -0.15 31 0.54 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 0.03 5 -0.57 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.27 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.06 > 8.2 > 14 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 3 4 5 24 cation 5 4 5 24 25 26 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 32 33 34 35 36 37 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 009B14FE00000001 > 115.1193 > 83.704 > 10 15 17967250892980559402 10168742 298 13254804568744658724 10580692 12 18408323311447911795 10930396 42 16515400781237040861 11607047 141 17749379319217817690 11607047 74 9871163061890387794 11693224 71 17894346683505689962 11966995 178 18408606951631172670 12013929 2 18411705388388570878 12013929 94 18339927117175004131 12089408 11 18202279174192521951 12098696 120 18409171021974712558 12144603 126 18201717357735641502 12522641 33 17704356559025873742 12559415 43 18335129913324946396 12592606 108 9511466619753613590 12664476 115 18335134298370023564 12741549 16 14707206630323057454 13008946 335 17748548147944974418 13530399 1 18201162044941818681 13553643 46 18262233306036667869 13947947 74 18272931635477938552 14142895 15 18413107260253148398 14251920 17 18409165524569684309 14344974 52 17489582407573965520 14428016 86 18411420609669360606 14617042 71 18408605881498754236 15065858 18 17458341914384035483 15219723 13 17240473686732743674 15320294 125 11963391869141238530 15461852 350 17560796654671314199 155225 1 18410012139542974408 15530121 191 18272081712463108521 15773216 30 15195020297414388948 15840311 113 18408326562917314974 15890870 6 18410294731791223040 16992610 120 17131834274568421311 1754911 235 18131349721960258996 17686467 74 18041001739790078029 1818759 1 10231757790721152628 19302320 297 17967813886538054572 19315958 150 18408606937881763566 20105231 36 11743832591256478765 20156587 128 16415211031578515694 20505436 4 18411412921737007854 20766409 102 18341897355864907993 20812841 46 18040995121672691266 20982279 24 11599724042846771533 21362267 2 18339910607088921380 21895431 317 10591776355415286836 23524908 199 17918002651588693462 23576562 1 16629663193336656489 24771293 8 18411987923346997741 25269216 80 17060045004190841103 306946 40 17240752974721559909 335352 9 18202842166704842843 395649 100 18261955249954106067 3991529 128 17967821561401707308 4017518 198 14836123273510358981 4073 2 18333735723273554235 4516262 110 18334851693289464942 4760202 170 17846494886063099616 4874694 18 17967816058842148570 5028188 123 17203609290466582325 54039377 194 9367349232327337786 54583773 228 18413387661688573103 5719381 82 10231758886095938612 57303763 39 18059292167838430055 6673363 416 17988926674006724945 67123 10 18411700984622688619 9663363 56 16443062803898423999 9937071 3 9511463330009320140 > 729.78 46.23 2.51 0.95 35.36 0.41 0.17 -30.5 4.24 3.64 -0.25 -2.12 -0.11 -0.37 > 1649.081 > 375.5 > 2 5 10 $$$$