21002802 -OEChem-04242420143D 44 47 0 0 0 0 0 0 0999 V2000 7.4281 0.4782 -0.4751 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 -2.7690 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 0.3657 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1735 -1.0330 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 2.4871 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 2.7242 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 0.0057 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5971 0.4549 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -1.2425 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -0.8010 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 1.1526 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -0.6514 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.5335 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 0.1185 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -1.0397 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 1.3871 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.8630 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 0.5003 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -0.6577 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 0.8042 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -1.4185 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 3.2015 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 0.1122 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -0.5836 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 -3.2661 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.8626 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -0.2041 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 0.5561 2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 1.3468 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 -2.1039 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -1.4930 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -0.6963 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -1.6680 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 0.4468 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -1.6515 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -1.5337 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 1.1003 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 -0.9623 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.4367 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 4.2793 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -0.9414 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5113 -4.3591 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 -2.9582 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 -2.9929 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 22 2 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 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 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 21002802 > 0.8 > 2 12 6 7 3 9 10 1 11 5 4 8 > 32 1 -0.19 10 0.37 11 0.41 12 0.1 14 -0.15 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.47 23 0.19 24 -0.15 25 0.28 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.37 > 4.2 > 8 1 2 acceptor 1 4 cation 3 3 5 11 cation 3 5 6 22 cation 6 12 14 15 18 19 23 rings 6 13 16 17 20 21 24 rings 6 3 4 7 8 9 10 rings 6 5 6 11 13 16 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407A3200000002 > 112.0378 > 40.774 > 10366900 7 17845639366609344953 10411042 1 18195245740703046631 10595046 47 18334012792098179946 11056379 131 18340493283219348151 11963148 33 18342450478242378246 12107183 9 17469032264277483322 12236239 1 17894347748319416299 12788726 201 18334852840225126923 12821665 9 18335144249376504364 13422730 43 18336539513248452480 13533116 47 17385716960257540298 13631057 29 18411135866090935307 13673619 4 17988644159526109075 13690498 29 18114735054026175895 13782708 43 17632852049169333630 14114206 34 18116127005428896671 14251757 5 18335140955173817027 14341114 328 18188491277047572016 14856354 85 18410860996710902071 15250474 111 18189322498853279802 15461852 350 18411145749580479102 15927050 60 17405991133596841916 16087824 20 18338514146423447549 17349148 13 16950288381914434856 17980427 23 18041009418326291364 18335252 98 18059862800854996958 18681886 176 18410854408599802040 19377110 9 18187650167531480256 19427546 20 18334856100405692293 200 152 17676488336832852505 20511986 3 17822560629947245661 21033648 29 16772934927002473984 21033650 10 18121245107391203428 21054139 6 18187080680754333258 21065198 48 18188207603211032170 21267235 1 18338518646915937123 21792961 116 17418098681665707478 21796203 349 17904233604227621603 2297311 6 18272653445961168161 2303208 19 17418380186084781566 23402539 116 18333448742058163454 23557571 272 18130794403836967260 23559900 14 18341322362437612001 329604 57 18335986475093327223 335352 9 18410848873046178487 34797466 226 18060144236802423124 4015057 19 15647346285024555013 4325135 7 18334014977893629308 4339292 15 17917418852667070798 474 4 17386019359824559556 6700243 42 17914648057394746948 67856867 119 18260834846919379612 6823239 73 18272356599001308264 7495541 125 18271803545095401168 > 481.42 15.55 2.72 1.06 15.12 0.32 0.13 -4.35 -1.95 -6.06 -0.03 1.16 -0.11 -0.93 > 1056.384 > 261 > 2 5 10 $$$$