27173598 -OEChem-04252421203D 46 49 0 0 0 0 0 0 0999 V2000 -5.4493 0.9255 2.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 -2.1676 0.7445 O 0 5 0 0 0 0 0 0 0 0 0 0 8.2516 -0.2290 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 1.3533 -0.5666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 0.6944 -0.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 0.2440 -0.9987 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 1.5529 0.9527 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -1.0129 0.3109 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2242 1.1015 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 1.9824 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 0.1708 0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 1.0804 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 2.1993 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 0.2684 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 1.2891 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -1.0101 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 1.1226 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 -0.6354 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9396 -1.4345 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7012 0.6984 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 -0.4240 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 -0.5802 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 0.7354 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 -1.7154 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 -1.2807 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7384 -2.5729 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4887 -2.3557 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 0.6256 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 2.0442 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.9543 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 2.1647 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 0.0885 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 -0.8293 0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 0.1751 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 1.6202 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 3.0335 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 2.6170 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -1.7065 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 2.1276 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 0.0884 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -2.4383 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 1.3918 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1103 -1.8971 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 -1.1290 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -3.4116 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3066 -3.0261 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 40 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 27173598 > 0.8 > 1 34 25 46 7 13 33 24 22 42 23 18 38 21 45 28 11 39 4 26 32 8 43 3 44 17 5 16 27 35 30 9 10 37 40 20 31 12 15 6 19 36 29 14 2 41 > 36 1 -0.57 10 0.27 11 0.37 12 0.37 13 0.33 14 0.1 15 0.44 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.52 20 -0.15 21 0.09 22 0.13 23 0.69 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 38 0.15 39 0.15 4 -0.81 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.55 7 -0.66 8 0.91 9 0.27 > 5.2 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 14 16 17 19 20 22 rings 6 18 21 24 25 26 27 rings 6 4 5 9 10 11 12 rings 6 6 7 15 18 21 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 019EA2DE00000001 > 95.5817 > 61.04 > 10 15 16200430299097968768 10299344 5 18413673521726607690 10319926 262 17274838938746851109 11135926 11 16298386820909014985 11315181 36 18201719565981996553 11497681 19 18260828139008482054 11963148 33 18262510391551683002 11991303 11 15864365678518489986 12166972 35 18334298661127829268 12236239 1 18409171025573821845 12596602 18 17917993892847350552 12633257 1 16056036991179582485 12895837 130 10737276932104512039 13167372 99 9511466623900777534 1361 4 18410572851956286298 13668630 136 17458345277580493235 13782708 43 18041273250400067978 13914758 101 11097851883397427296 14556957 393 16371017256225741782 14849402 71 17987232408393414384 14856354 85 17775850124893902613 15064981 113 13407612482057221219 15183329 4 17894627063318435450 15188451 53 18059852909465699303 15320294 125 18271806865374647215 15326921 28 17769667408335834137 15348495 7 15913037768076298466 15716309 27 18410576188548977225 1754908 1 17988911251322347810 17627616 140 16733252478946979051 17780758 139 17989207036744505057 17913733 40 14548746100985484941 20028762 73 18409446986261241998 21033648 29 15123245312330083345 21130935 74 18266453219105640010 21424621 283 10087641507259786068 21756936 100 9439402450194875285 21774942 28 10737275841129882910 23389318 12 17894915161735486126 23522609 53 18124064374831727592 23559900 14 17023758946894167901 312425 54 17845946129921127159 314194 84 18187368739578019048 3663271 9 18131071549876800160 397830 11 17845923126377035760 4015057 19 17749399220725025705 406291 66 18127685144801714023 445580 167 17822299011406315148 44880568 143 15285355124147539166 4516262 110 10447660067494668321 4760202 70 18125997415579150612 4938544 92 17988647337992189033 5104073 3 17703788153967977696 54039377 194 18260269685295138279 559249 180 18410856565063651381 5969126 39 17603299332587993044 6431902 208 18186522103045652483 7226269 152 9727635016030801998 7495541 125 18059852891859120888 7970288 3 18337106899624203959 96874 4 18339636854167464519 9953998 17 17918275342339113337 999808 66 18041287651214954395 > 513.13 21.86 2.36 1.37 21.75 0.56 -0.11 15.33 -3.42 -1.96 0.42 -2.02 -0.2 -2.55 > 1118.881 > 278.2 > 2 5 10 $$$$