702070 -OEChem-05102417213D 36 39 0 0 0 0 0 0 0999 V2000 -2.7578 1.2131 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 0.1118 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.0267 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.9975 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 3.4498 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 2.2573 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -0.5960 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 0.8125 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 1.2418 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -1.5379 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 0.0723 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 1.6813 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 -1.9964 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -1.9944 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 1.2605 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8222 -1.1546 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -2.9113 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -2.9094 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 1.2213 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2165 -1.1937 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 -3.3677 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -0.0056 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 2.3744 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 2.2490 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -1.6500 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -1.6466 2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 2.2446 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -2.1025 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2789 -3.2680 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2773 -3.2647 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 2.1458 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -2.1488 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -4.0799 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 -0.0362 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4221 3.0690 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 1.3522 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 702070 > 0.6 > 1 8 13 9 7 5 12 6 11 4 10 2 3 > 35 1 -0.28 10 0.05 11 -0.02 12 0.48 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 -0.15 22 -0.15 23 0.56 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.71 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 -0.34 5 -0.34 6 -0.88 7 0.23 9 -0.3 > 3 > 7 1 3 acceptor 1 6 donor 3 5 6 23 cation 5 1 4 5 12 23 rings 5 2 3 7 8 9 rings 6 10 13 14 17 18 21 rings 6 11 15 16 19 20 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000AB67600000001 > 53.4722 > 35.522 > 10254770 206 17398946077816035682 10319926 262 18340471311026492522 10411042 1 18122626325665831303 10616163 171 18411981356289111718 1100329 8 18409450306181258521 11045515 52 18044929310512956535 11101153 10 18046913951146536692 11405975 8 18408880703765958098 12107183 9 18047181952683856210 12553582 1 18051417558809622238 12643181 29 18124885560801356974 12788726 201 18335972151578115467 13052359 8 18408604734541616741 13134695 92 17834113426612400663 13140716 1 18339930427623728377 133893 2 16155135999655032276 13544653 18 18191868036006985126 13583140 156 17704061920285006162 138480 1 16681192510241843591 14508225 48 18266447892554817765 14790565 3 18124035624352062841 14866123 147 18336262353738662315 14931854 50 18194087851990132231 15042514 8 18409735075455322921 15927050 60 18266740173532692183 16087824 20 18410854357714413285 17492 89 18410856577711942902 17539 30 18341603863188823191 1813 80 17983314890595058910 19427546 20 18335707186687467820 20101258 96 18265903625382196512 20587220 17 17051931463883942337 20602899 9 15984810519909289847 21033648 144 18337941343002958692 21041028 32 18119818164457177959 21065198 57 18410857629909637584 21202864 24 18341342123639663089 21236236 1 18412544331568880687 21307412 95 17627248771106860502 21339142 126 18270121334896250663 21478907 32 18266739258814739359 21641784 216 18042698380119748228 22182313 1 17988100910419006094 22224240 67 18268719320970828745 23175994 123 18046061829175827095 23227448 37 18410856542834791916 23419403 2 17202470277169887409 23557571 272 18343309192864949548 23558518 356 18187090585148929690 23559900 14 18200311001756512070 23598288 3 18339367473290599759 25147074 1 18114170909797273354 283562 15 18262795284715121914 3091708 16 9058413956955345393 3759504 43 18335983047857105157 4073 2 18335140891571785722 4214541 1 18410573977210486436 44062 13 18340773646332649382 474229 33 18338800001375152489 5104073 3 18409720778068254072 5171179 24 17843951779032084417 5309563 4 17977668928499244346 53917941 68 18261375729309299685 5486654 2 18340486660707448781 559249 180 18337948975080364570 58779409 54 18411414025109884565 5969126 39 18199457942992530174 59755656 520 18262796250892404749 621550 5 17171521310209060727 7164475 11 18336832017063090068 77188 2 17977949308770081405 81228 2 18263349438707123305 9709674 26 18271247114955297094 > 442.55 10.61 4.15 0.87 15.17 1.02 0 -0.43 0.02 -7.5 0 -0.66 -0.64 -0.01 > 991.74 > 234.2 > 2 5 10 $$$$