72674896 -OEChem-04162418533D 60 65 0 1 0 0 0 0 0999 V2000 -4.6525 -1.2457 -2.3739 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -2.3842 -2.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 1.3730 2.7757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 5.5100 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.7365 -0.3509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 -1.3832 0.7524 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3368 2.2662 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 -2.0385 0.0734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -1.0198 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -1.5784 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -1.3712 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.8262 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.5018 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 0.0415 1.0834 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2933 0.9070 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -2.1516 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -2.1084 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 1.6351 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 -2.7667 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -3.2630 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1015 2.7371 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 -3.3345 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -1.7008 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 0.1826 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.8641 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 4.0488 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -1.7044 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5071 3.1716 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 4.2462 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2384 -1.5126 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 -1.9277 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 6.5683 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -0.8838 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -2.5342 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2908 -0.5482 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -2.2215 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -2.8991 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 -1.7398 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 0.3996 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -1.1565 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -2.0509 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 -3.5414 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -4.1813 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 -2.9634 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 2.8435 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 -4.3334 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 -2.6631 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -2.7171 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -1.0243 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 0.2179 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.6444 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 1.0446 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 4.8416 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 3.3414 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 1.4458 3.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 -1.3578 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0321 -2.1648 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 7.5010 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 6.6574 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 6.4725 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 55 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 27 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 39 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 72674896 > 1 > 1 6 29 28 15 26 40 3 41 38 11 21 22 45 34 35 31 12 37 32 16 27 33 25 43 23 17 39 24 44 30 13 9 36 10 18 20 42 8 2 7 14 5 19 4 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 16 0.05 17 0.58 2 -0.57 21 -0.15 23 0.45 24 0.28 25 -0.15 26 -0.15 27 0.2 28 -0.15 29 0.08 3 -0.68 30 -0.11 31 0.08 32 0.28 4 -0.36 45 0.27 5 -0.51 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.81 7 0.03 8 -0.57 9 0.16 > 8 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 16 19 20 22 rings 4 5 9 10 11 rings 5 1 8 27 30 31 rings 5 7 13 15 18 21 rings 6 18 21 25 26 28 29 rings 6 6 9 12 13 14 15 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454EE5000000001 > 80.6562 > 71.228 > 10006869 2 17323530587754987105 10319688 77 18337667516623906404 10411042 1 18409727327165918586 10675989 125 18052545661882161629 11477941 20 17982487869695006342 11488393 25 18265608956576831645 11578080 2 17314234538779909607 11720765 8 18337657694123605469 11763715 3 18265344919347191414 12633046 712 17968962853907375963 12788726 201 17755855316784874064 13009979 54 18060425707410196795 13140716 1 18045804302973708632 133893 2 18266755738398402681 13540713 5 18130244734634244457 13590594 115 18337111159951784081 13692114 37 16823053712144322452 13757389 114 17908429052150713484 13782708 43 17968380173534008523 14068700 675 18131338709822822183 14508225 48 18338508660204259959 14556957 393 18189353290090490646 15021287 119 18340499876627267563 15198563 99 18194957453142794708 15324884 4 17048559252745774491 15439362 3 18192423298016218045 16087824 20 17977943485270104285 16992727 255 17682104492399939973 17686467 74 18342729703615736906 1813 80 18272652328922076982 21304303 282 17328555355714302246 2132832 1 18202003226785694779 21927370 108 18338526239553395098 23536364 44 18190445079034810551 23559900 14 18335694000790274547 23929065 36 17976515245144380586 25147074 1 18130521798500109419 255183 313 17767414474185779177 3380486 145 18122356674643772899 376196 1 17611455728754103352 3882209 13 18336813222428666276 4015057 19 18260553337445416691 4280585 95 18339349765188228927 46194498 28 18265876129898425535 469060 322 18270123400765243427 504843 32 17039514063952081476 5080951 261 17484491492185605566 508180 173 17969209063292188605 57527293 21 18057330479315446314 5969126 39 18269262483593120662 6700243 42 17770807640537169030 > 624.86 11.4 7.22 1.82 4.93 15.36 -0.48 -17.6 3.08 -9.27 1.89 2.03 -0.55 -2.44 > 1356.647 > 348.1 > 2 5 10 $$$$