61070386 -OEChem-05142400403D 39 41 0 0 0 0 0 0 0999 V2000 -0.7755 -1.5724 -1.1518 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -2.8921 1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -2.1868 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 0.8997 -0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 0.4527 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 1.8674 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 0.5678 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 2.6594 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0631 2.0606 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 0.0394 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -0.5816 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -0.0782 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.9395 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 0.4555 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -0.8795 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0897 1.2198 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 -1.4746 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 0.6339 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5554 -0.6960 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 1.4444 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 2.3823 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 1.8678 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 0.1852 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 0.0421 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 2.5011 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 3.7336 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 2.4149 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 2.3106 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -0.8898 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 0.7960 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 -0.3012 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 -0.6350 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -3.7972 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 2.2584 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -2.5125 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 -1.1501 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 1.3592 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 2.5014 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 1.1087 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 33 1 0 0 0 0 3 13 2 0 0 0 0 4 12 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 61070386 > 0.8 > 1 10 15 32 36 20 18 9 21 30 19 28 6 34 25 12 26 23 31 27 3 4 33 16 35 8 7 13 2 17 29 24 22 11 5 14 > 19 1 -0.08 10 0.18 11 0.06 12 0.2 13 0.66 14 0.23 15 0.04 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.65 20 0.14 3 -0.57 33 0.5 34 0.15 35 0.15 36 0.15 4 -0.57 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 13 anion 5 1 4 12 14 15 rings 5 5 6 7 8 9 rings 6 14 15 16 17 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03A3DC3200000001 > 47.0664 > 35.65 > 10064457 181 18115593780532537674 10366900 7 18188208813769512353 10616163 171 18269274736813004319 10759866 29 18413394245451620224 12107183 9 17979920406637892337 12251169 10 18340764841100793375 12403260 363 18127964227285733789 12507560 40 18041276565471625685 12553582 1 18120359970192142738 12596602 18 18340784701725903299 12633257 1 18262227824972251923 12644460 14 18410580565136378888 12670546 56 18409726262335256575 12788726 201 17560250119787811433 12892183 10 18261681449845718939 13140716 1 18411422782949433031 13167823 11 18411981360546967199 13533116 47 18335697235501690611 13583140 156 18334289903525164101 13675066 3 17748829592677077749 13760787 19 18341614840871984925 13785724 45 17550115762211514503 13878862 14 18192409928057858829 14178342 30 18042968872627549291 14223421 5 18261384555245312823 14252887 29 16805603668005436444 14289901 80 18411696625542093785 14739800 52 17774142617811860496 14787075 74 17546719812815671895 14790565 3 18119255214251439452 14955137 171 18270678650490935010 15142526 21 18123183782102860968 15196674 1 18201442518789611309 15238133 3 17345757374076315817 15375462 189 18189047595466272658 15527383 91 18187645752410600850 1813 80 16443351961891152015 19050596 39 18409725179402254065 19784866 9 18412820309536280448 201361 129 18410570721424744548 20233049 118 17275385421669000616 20645477 70 18410848846031858007 20715895 44 17911239417484451737 21065198 48 18412262852771956407 21421861 104 18188484671229589680 21503847 285 18342462547278671140 2255824 54 18260548922577654190 22854114 111 18408881867011134956 23493267 7 17917435379415816895 23503953 91 18341884165481329859 23558518 356 17764581415020497036 23559900 14 17775015531006508095 2637199 183 18341620364490000102 268830 7 18342172255087568821 3052486 1 14996865327712864498 31174 14 18262231119243264014 458136 41 18113898295200736022 474 4 18116432742132608324 5104073 3 18411426103154078995 633830 44 18268710687627335492 6442390 28 18118124895086116074 7097593 13 18193266408370145067 7364860 26 18411696582814174638 8272917 22 18409733941304264922 9999458 23 18335425698926263996 > 398.72 9.7 2.67 1.1 7.89 0.44 0.04 -3.62 1.67 -2.3 0.7 -0.27 0.33 -1.25 > 846.739 > 225.2 > 2 5 10 $$$$