70688174 -OEChem-04192418563D 55 59 0 0 0 0 0 0 0999 V2000 1.1509 4.0312 0.1087 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -1.7310 0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 -0.2067 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 3.1908 0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -1.9061 -0.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -3.6999 -0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 0.9316 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.7275 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 -2.8766 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -2.2487 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 -3.2484 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 -2.6443 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -1.1246 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 0.2671 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -1.7567 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 1.0266 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4003 -0.9972 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 0.3945 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -2.5664 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -2.5318 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -1.1888 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 -0.3921 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 0.3163 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 2.3122 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 1.6362 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 0.2815 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 2.6916 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.3185 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 1.6692 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 2.3275 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 3.9972 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -3.7774 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -2.4552 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 -1.3946 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -3.0725 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -4.0491 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -2.3900 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -1.7685 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 -2.9986 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -3.9307 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3125 -2.8396 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 2.1052 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 0.3117 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3685 -1.4892 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2352 0.9846 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -2.9845 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -3.2330 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -2.1919 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 -3.5482 -0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -0.9015 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5089 -1.2095 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -0.2732 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 2.2219 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 3.3718 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 4.9095 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 43 1 0 0 0 0 8 27 1 0 0 0 0 8 28 2 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 52 1 0 0 0 0 27 31 2 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 70688174 > 1 > 1 8 9 11 28 20 24 29 31 2 5 18 6 13 10 27 23 14 3 30 26 22 19 7 17 4 25 16 15 12 21 > 40 1 -0.08 10 0.37 11 0.27 12 0.27 13 0.1 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.36 20 0.28 21 0.28 22 0.08 23 0.08 24 0.72 25 0.05 26 -0.15 27 0.14 28 0.33 29 -0.15 3 -0.36 30 -0.15 31 -0.11 4 -0.57 40 0.36 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 5 -0.84 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.9 7 -0.55 8 -0.57 9 0.37 > 7.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 27 28 31 rings 6 13 14 15 16 17 18 rings 6 22 23 25 26 29 30 rings 6 5 6 9 10 11 12 rings 7 2 3 19 20 21 22 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04369DAE00000001 > 107.7343 > 65.989 > 10305334 12 18127416648999399649 10939801 23 18340483457072523072 11135609 12 18335689556078930056 11135926 11 18193546999058600196 11578080 2 17130124620113357578 12107183 9 18342469106311580321 12788726 201 18059589000299250025 13402501 40 18413109450554834543 14117953 113 18341612552018673301 14279260 333 18188480265242737498 14394314 77 18412548721094730881 14725015 67 18411132516137432497 14866123 147 18340493262420310321 15001296 14 18187924031994810722 15183329 4 18410858763100833674 15274700 208 16772655793975092656 15274700 232 17044302965926795078 15274700 256 18337104572569763442 15320467 1 18410293588285995498 15351339 4 18187354385997913091 15968369 153 18273209807514034534 16067689 302 18194688283992276127 16087824 20 18410294670760191885 16112460 7 18342752805405668945 16628084 112 18261108509149702531 16664035 1 18342174475792103905 17627616 140 17898847937870030427 19301676 85 18408881863228812475 19319366 153 17894345609726728098 19611394 137 18188222008716992979 20028762 73 18340768135589064438 20721686 56 18335986445187143283 21133410 90 17059772333897048107 23559900 14 18267297819417768097 3004659 81 18186236242928522416 3383291 50 18409163338015307883 338550 245 18335706022772195628 3680242 22 18339935878337724609 373842 8 18339361842926604054 3882209 13 17406512237858361062 392239 28 18339649936669086987 44880168 125 17346600738429243926 463206 1 18335987566273502936 5085150 59 18269261392312094587 5104073 3 18131068208456229808 6138700 20 18410573985921824783 6437827 68 18410856542475744666 7970288 3 18410853256815220200 9896288 288 17912927176106277368 > 604.28 15.2 5.43 0.85 3.94 1.49 -0.09 -6.98 0.84 0.33 0.2 -0.06 -0.51 -0.7 > 1308.155 > 331.3 > 2 5 10 $$$$