44125572 -OEChem-04192403323D 36 39 0 0 0 0 0 0 0999 V2000 3.2020 -2.3982 0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -0.5181 0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 0.6141 0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 0.3499 0.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 0.7049 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 0.3180 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.7171 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.4160 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -0.6965 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 1.8014 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 1.6200 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 0.0977 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 -1.2060 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.3669 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -0.3423 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 -0.9312 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 0.9742 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 -0.5355 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 -0.1545 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 1.7510 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3156 0.1508 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 1.1866 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8923 -0.2864 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2203 -1.7217 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -2.4536 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 2.7742 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 2.4554 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 -0.5307 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -1.9730 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 1.4725 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 -0.8783 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 -0.5938 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 2.7925 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9262 0.3592 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 1.7907 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9637 -0.4298 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 30 1 0 0 0 0 18 23 2 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 44125572 > 0.6 > 5 10 9 6 18 3 7 15 17 11 16 12 8 14 2 13 1 4 > 36 1 -0.57 10 -0.11 11 -0.15 12 0.34 13 0.57 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 0.14 6 -0.03 7 -0.18 8 -0.3 9 0.14 > 3 > 7 1 1 acceptor 1 4 acceptor 3 2 3 5 cation 5 2 3 5 8 9 rings 6 14 16 17 19 20 22 rings 6 2 5 6 7 10 11 rings 6 4 12 15 18 21 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A14D8400000005 > 69.9144 > 35.638 > 10 15 16805604815357907492 10087517 78 14129049297539795319 10090160 65 18334574624848719642 10299344 5 18131915962037899031 10595046 47 18411982421108490320 10638233 991 18343585165646214801 10835480 77 17895468138469098669 10906281 52 18272103685994925971 10968037 39 18411699894265452375 11315181 36 11963397349598634951 11524674 6 14189571949313320189 11963148 33 17846206774270420279 12166972 35 18187367627682968068 12236239 1 18272090478458566945 12516196 113 17846777416540987281 12730499 353 17894915118369549178 12788726 201 17988646238057938169 12838862 33 18263632009565619900 13288520 33 17346877862946701045 13533116 47 18334572396246126578 13685833 64 12103850059735971044 13899415 154 17846503655235889193 14123256 10 18413107268558220428 14528608 73 18412262844076520372 14767858 380 18412823607464268388 14840074 17 18342737433738484245 14856354 85 17346883377610921501 15131766 46 16083359902733166582 15183329 4 18202283614787422349 15352257 5 15769780147493344196 15419008 47 16660359290357755013 15537594 2 18060412513212758039 16993438 75 17897171431857130067 17492 89 18053101723045357798 18335252 98 18113343037565832555 19319366 153 18335412461542210466 19489759 90 14707208808018668173 20157964 124 18186802491954462004 2026 5 17058386786876492454 20554085 129 15068611717053214601 21049683 118 17751343196738850672 21049683 271 18337112375559884693 21150785 3 18411696617163370151 21236236 1 18341897342805419513 21267235 1 18340494378757826802 21315759 40 17704077257365644714 21344244 78 18043507466828809720 21424621 283 16153980224277814781 21521721 280 18261116287525224203 21641784 216 18261968353039490213 21781055 127 15410076070635972819 220451 1 17917710193462922679 221357 26 18272936016587413248 2297311 6 16056884628518502609 23035841 295 17704071793950713031 23081809 10 18272932696044612339 23522609 53 17987542388434851497 23559900 14 18336262465323130073 23622692 88 9655575218953966352 25147074 1 18270684147378628760 255183 451 18054796079507733790 29717793 49 18131637772932670750 335352 9 18335145285592302990 34797466 226 16845576444131817560 351380 3 17989200452237782919 3545911 37 18186523211125940186 397830 11 16516830223346517601 4073 2 17749397004447743274 4258327 124 16806470156805060750 4325135 7 18413671305122608628 4340502 62 17022621974819735778 4463277 17 18342176652959974073 474 4 17895483609173361532 5207 217 18261112997501095226 5385378 56 11603087341431386617 5486654 2 18342177782035342782 59755656 520 17313098687302272347 > 452.52 18.5 1.63 0.97 3.66 0.03 0.19 0.53 4.23 -1.76 -0.17 0.99 0.02 -1.34 > 1015.22 > 237.9 > 2 5 10 $$$$