1789058 -OEChem-05052418313D 43 46 0 0 0 0 0 0 0999 V2000 -4.3280 -1.4783 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 2.7214 -0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 -0.6462 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 2.9077 0.1956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 0.0862 -0.4907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 0.0785 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.9547 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -1.4081 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 0.6800 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 0.4134 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 2.3357 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -1.9341 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.0324 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 2.1824 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 0.7088 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 1.2315 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 3.1605 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -2.3170 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -3.3171 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 -0.2930 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 2.6030 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -3.6950 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -4.1963 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 0.3581 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8752 -0.1046 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 3.9160 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -0.8566 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 1.1765 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 1.4228 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2082 0.8189 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 4.2356 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -1.9850 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 -1.0712 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 -0.8270 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 -3.7236 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 3.2390 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 -4.3729 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -5.2655 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 1.1121 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 0.8438 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -0.9170 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9078 0.3415 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1385 0.6419 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 1789058 > 0.8 > 1 11 6 13 10 9 8 12 3 5 7 4 2 > 33 1 -0.57 10 0.09 11 0.12 12 0.09 13 0.4 14 0.62 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.37 27 0.4 3 -0.56 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 -0.87 6 -0.06 7 0.03 8 0.03 9 0.11 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 4 6 7 9 11 14 rings 6 6 7 8 10 12 13 rings 6 7 10 11 16 17 21 rings 6 8 12 18 19 22 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 001B4C8200000001 > 96.4246 > 50.837 > 10319926 262 18270665551151484160 10411042 1 17978511158885795147 10693767 8 17626646552167491343 10940486 97 18261962941928946628 10967382 1 17978510837200032497 1100329 8 18411421743203506545 11045977 3 18131625695611741632 11135609 187 18192702351017028413 11513181 2 18128815257396234534 11578080 2 13325757049588516344 12788726 201 18192731139491177862 12838862 33 18266161873545366629 13140716 1 18121789588790118707 138480 1 17257092563186415867 14363568 33 17333674682080352987 14790565 3 18194406589264760472 14844126 61 18336829792249224282 14866123 147 18410576201360370619 15021287 119 17167867461339484356 15042514 8 18264775531047810955 15927050 60 18197216949686027999 16719943 64 18409449168093838626 17492 89 17977383068624213682 19591789 44 18266463100833474323 20775438 99 16473704259776565519 21236236 1 18413388735340687364 21267235 1 18337957886752083011 21478907 32 18050570934866732171 2334 1 17617939571004601839 23402539 116 18413103953197064988 23419403 2 17202753938327396537 23536364 44 18195502983157880095 23559900 14 18196365047228409024 2748010 2 16249964020217096991 3178227 256 18337409166569055249 335352 9 18410854382682279621 3383291 50 18335983172380197322 350125 39 18409730656197712905 3882209 13 17047073155513174006 4073 2 18410294727681047458 484989 97 18191017006150505071 5364581 5 18055617659622538424 559249 180 18334856100352626130 58260988 114 16298966353667856402 58902169 19 17677350363936864966 7226269 152 18130508548426131784 9709674 26 18124594446978322100 9981440 41 18263089824997781811 > 486.92 11.21 4.77 0.67 29.92 3.05 -0.01 -2.27 0.1 -4.9 -0.63 -0.06 0.07 -0.52 > 1080.154 > 257.7 > 2 5 10 $$$$