46916178 -OEChem-05042400563D 45 49 0 1 0 0 0 0 0999 V2000 3.2397 -4.2348 0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 -2.7540 0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6906 -1.8682 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 0.0097 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 2.1762 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 4.0462 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 -2.0974 -0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0722 -2.8591 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -2.8652 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 -0.6186 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -4.2869 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 1.3890 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 1.8539 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 1.0118 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.5406 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 3.2318 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 0.6799 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 2.9033 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 3.7341 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -0.6562 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5125 -1.4383 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 1.1966 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -0.9325 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 3.4743 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 0.3832 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 -3.0195 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -2.2333 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 -2.7150 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -2.5704 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -2.8083 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.5243 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -0.4782 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -0.1618 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -4.7372 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 -4.9203 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.4445 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -0.0464 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 3.3644 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 4.7963 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -1.0954 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 2.2228 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 4.1357 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 0.7754 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 -3.8186 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4948 -3.3622 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 12 2 0 0 0 0 5 24 1 0 0 0 0 6 16 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 46916178 > 0.8 > 1 36 31 43 29 30 38 33 4 40 41 25 5 34 14 12 35 42 39 15 23 24 26 28 3 37 10 16 27 19 2 20 32 18 17 13 7 21 6 11 8 22 9 > 29 1 -0.56 10 0.37 11 0.28 12 0.41 14 -0.15 16 0.31 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.47 25 -0.15 26 0.56 3 -0.36 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 9 0.28 > 5.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 5 12 cation 3 5 6 24 cation 5 1 7 8 9 11 rings 5 2 3 21 23 26 rings 6 13 14 15 16 18 19 rings 6 17 20 21 22 23 25 rings 6 5 6 12 13 16 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 02CBE25200000001 > 90.862 > 56.15 > 10429389 16 18116407338028391677 10483366 6 17832129534296180125 10622 236 17701515511427436047 1100329 8 18123191199796171993 11014199 57 18267307530396274802 11409948 41 17982996033532026591 114674 6 18264490757509641930 11719270 70 18194956564454530384 12107183 9 18198920119320711129 12293681 25 18120059876405610460 12969540 37 18408602565673193116 12990986 174 18122343480762988074 13533116 47 18341612681041550675 1361 2 17979071918479333003 13631057 29 18267871588889095382 138480 1 18410856560014361946 13955234 65 18199186380753164824 14429380 30 18337112250931960658 14659021 117 18048028567967862922 14844126 61 17759246189460093434 14863182 85 18048322429345964076 14866123 147 18052822438612601809 15042514 8 17908144274507494028 15250474 111 17685213877150976274 15320467 1 17978511162980321886 15352361 1 18338797797661303798 15400415 2 17690561214503077185 15803439 3 16957922484794484740 15927050 60 18053664964940459270 15968369 26 18116706524695836350 17492 89 18411418427541189575 17909252 39 18411705391702382778 19246450 95 17623027702754515425 19301676 85 18122055413249563407 19319366 153 17981886655282390828 19930381 70 18337672026497913691 20028762 73 17623007210964144990 20567600 70 18409162182826873106 20775530 9 18261114015403316494 21033650 10 16732972103540047453 21133410 32 16301527095465830058 21279426 13 18334566933474454797 22440779 20 16955400024620846257 23559900 14 18410846647056055353 23569914 152 17979882005974096639 23845131 108 17045974781276037841 25222932 49 18055916738683329511 2835820 90 16623224135887255406 325973 47 18410015424740048339 3421961 26 18412543240800259304 345986 75 17775295992692839809 3882209 13 17758919707158045507 4280585 95 18263635165780714930 437795 96 17324090711473163587 444735 79 18266720451986790690 4616759 239 17337851753152066722 463206 1 18191314775278270130 5104073 3 18202570592124090073 5309563 4 18412827958324739542 56633871 153 18197508320272182891 613672 6 18194376941100078898 6433294 58 18338236097253260682 7808743 9 9077957759038368038 7970288 3 18266739074078969854 88748 71 18408891724124655039 9709674 26 18262801899196320467 > 502.52 11.72 6.5 0.69 3.87 0.34 -0.01 14.53 -1.08 -6.34 0.89 0.12 0.05 0.47 > 1126.25 > 265.7 > 2 5 10 $$$$