3034023 -OEChem-05062421193D 46 49 0 1 0 0 0 0 0999 V2000 -0.4937 0.0485 -0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -0.0090 1.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 0.1530 1.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.1688 0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5060 0.3657 0.6075 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2462 0.4314 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6352 -0.0283 -1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -0.2747 1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0019 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 0.2354 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 -0.3489 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 1.2418 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -1.2754 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 1.8418 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -1.8925 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 1.7794 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -1.8301 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 2.9737 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 -3.0585 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 2.9114 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -2.9961 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 3.5086 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -3.6103 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -1.2591 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 1.4590 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 0.1393 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 1.5280 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -1.1012 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4891 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 0.1484 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -1.3619 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 1.1655 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 1.3170 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6225 -0.1982 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 -0.0818 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 -1.4443 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 1.4401 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -1.4783 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 1.3282 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.3668 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 3.4377 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6562 -3.5356 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8618 3.3266 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -3.4248 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 4.3893 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 -4.5175 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 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 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 23 2 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 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 3034023 > 0.8 > 1 7 9 5 2 4 8 6 3 > 31 1 -0.56 11 0.27 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.9 32 0.36 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.28 8 0.28 9 0.85 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 5 8 9 rings 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings 6 3 4 6 7 10 11 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 002E4BA700000001 > 46.2935 > 40.64 > 10369192 42 17899429858820546813 10764073 3 15506541627839364136 11315621 136 18201438116395847255 11578080 2 17607848068147515249 12160290 23 17260207999524501226 12363563 72 18120379752410568439 12707595 3 18190465965281597619 12730499 353 18265346160576382723 12788726 201 17109032327232026306 13134695 92 18261951826168065998 13149001 5 18115891653351883242 133893 2 18265920019483173680 13681431 1 18266755592707052994 13899415 180 18120081793407066942 13955234 65 18411423925088746907 14181834 199 18343579616658783294 14556957 393 17685251320759824726 14863182 85 17132108018308989790 15163728 17 17971774399380732428 15502722 9 18410296934191502477 15806764 133 17968660394152525213 15842332 3 17631469903229099753 15906896 17 17398395707604058770 17539 30 17472981701491637806 17818456 19 17415008945953090201 17844677 252 18334296419323147217 1813 80 18056203470636946710 18186145 218 17894632513995436873 18915476 22 18337126651534713611 19784866 34 18128817641123669001 20197701 30 18125999606022598144 20369508 70 18114741525703133915 20645477 70 18410570678601971043 20671657 53 18192993720986062891 20693207 138 17895211986609366523 21033648 29 13841917436335481149 21304303 282 17406808049466891852 21756936 100 16593378352365393356 22182313 1 17605297227284036891 2255824 54 18342460317979881911 23419403 2 17752175363578942772 23559900 14 18261110755713043171 24893989 43 16533059895393660404 3057174 1 18195821884188814356 3060560 45 18410855503827096564 312423 11 18272381828298412009 312425 83 18192404469375296541 376196 1 17897998273227509593 394222 165 17988928919704323294 404807 78 17399207130180725127 44802255 64 17321021902195725564 46194498 28 18335692815832182823 495365 180 18337953514533723056 5081480 168 18190191091854095005 5281201 14 18260829259598950213 5845 1 15397423169405517858 59755656 215 18333167280151289420 60123966 16 18262217942779752029 6025842 7 18413103987630591255 7364860 26 18413392033759422264 7615 1 17845942836071523769 81228 2 17328602622151069770 81539 233 18336828713874465032 84936 31 18342168977647434460 9841814 1 18188206494503068674 > 456.61 8.79 4.13 1.68 16.85 0.44 -0.01 -0.6 -1.01 -8.81 -1.29 0.25 0.07 0.24 > 987.278 > 248.6 > 2 5 10 $$$$