2742284 -OEChem-04262413203D 40 42 0 0 0 0 0 0 0999 V2000 7.9740 -0.4817 -0.0482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -1.6327 0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 0.3260 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 0.5265 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -0.5591 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 1.6105 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 0.1650 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 1.5376 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 -0.0159 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -2.0255 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 2.8025 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 -0.4001 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -0.2015 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 -0.1753 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -0.5466 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 -0.5206 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 0.2845 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 -0.7063 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -1.0209 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 1.3593 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -1.2591 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 1.1212 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 -0.1880 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0744 2.3987 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -2.3319 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -2.4786 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -2.4658 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 3.7227 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 2.8139 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 2.8326 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -0.0807 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -0.0341 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 1.5146 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 -0.6912 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 -0.6449 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5536 -0.9750 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -1.9047 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 2.3828 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.2842 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 1.9656 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 33 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > 2742284 > 0.6 > 1 4 3 2 5 6 > 34 1 -0.18 10 0.18 11 0.18 12 0.72 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.15 3 0.33 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.33 6 -0.33 7 -0.09 8 -0.15 9 -0.02 > 4 > 6 1 2 acceptor 1 3 cation 1 4 donor 5 3 5 6 7 8 rings 6 17 19 20 21 22 23 rings 6 9 13 14 15 16 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0029D80C00000001 > 80.8835 > 30.446 > 10 15 18261668277513734680 10050765 1 18122344575831728075 10299344 5 17704355480677436030 10968037 39 18407759248649243071 11315181 36 17530690908846405809 11524674 6 15626221338129034135 12091667 2 18413670201811774921 12166972 35 17894633668988783684 12236239 1 17775568645453101009 12403259 415 18059563681588151608 12516196 113 18202281424396507281 12616971 3 13758062009506367208 12916748 109 18408889525359686984 13073987 5 18337389328019629866 13288520 33 18272650156427604629 13533116 47 18410008802490815074 13862211 1 18411981382000561823 14123256 10 18408884040132640014 1420 363 18333454243874281354 14251764 18 18410293606388400672 14251764 46 17632860827860491894 14341114 176 18408045126231215164 14840074 17 18272368693934889295 14849402 71 17059487577766062944 14856354 85 16200152131884334141 15042514 8 18264494056171521955 15183329 4 18412260632311008538 15196674 1 18338516335775112840 15419008 47 17313096466941239988 15716309 27 18131071532564808371 15849732 13 17312822697293853334 17844677 252 18412268320160316416 19489759 90 16008465430602591573 200 152 18411415107821620165 21150785 3 16443069404603833262 21236236 1 18412263896523297705 21267235 1 18410299103550926540 21792961 116 18040428872735636181 221357 26 18342737416938708408 23035841 295 17988924487361358007 23198884 109 16845577525714431523 23402539 116 18342172263556047733 23522609 53 17843991292615617985 23536379 177 16056885723170874643 23559900 14 18267296715368170600 283562 15 18338234865372925193 3004659 81 18261108582897317600 335352 9 18410574015269067599 34797466 226 17918000499340793620 350125 39 18412263921691695344 3545911 37 18408886244131312326 4214541 1 18410575055273878848 4325135 7 18202281398605357758 474229 33 18410856568430561015 5104073 3 18337951165318228176 54039377 194 17915451904671670175 54446538 1 18408041810627401348 5969126 39 18411974750903918741 59755656 215 18334576820210127638 59755656 520 16950558921657198874 7495541 125 17346310540241832040 9996256 80 18272652333448483410 > 459.37 19.04 1.81 0.87 17.12 0.8 -0.01 -3.59 -0.26 -0.41 0 -1.34 -0.09 0.02 > 994.12 > 254.7 > 2 5 10 $$$$