9886801 -OEChem-04232422083D 47 50 0 1 0 0 0 0 0999 V2000 -3.1524 -4.6940 -0.1946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 1.1469 1.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 1.2683 -1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 1.4057 -0.6920 N 0 0 2 0 0 0 0 0 0 0 0 0 2.5405 1.2808 0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6193 0.1365 -0.9553 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3378 0.3035 0.8129 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6605 -1.0834 0.1902 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5188 -0.9396 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 0.6917 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 -0.0784 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -1.9956 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 2.5782 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.9527 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.6772 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.1450 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 -3.5129 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 -2.9804 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -3.6645 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 1.7477 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 0.9420 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 3.1215 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 1.5421 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 3.7215 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 2.9318 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 2.2442 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 0.1597 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 0.1499 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -1.5945 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 -1.9077 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 -0.6646 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 0.0476 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 1.4911 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 0.3468 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 -1.1363 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 3.4923 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 2.6194 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 2.6055 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -2.5652 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -1.6191 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -4.0388 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 -3.0854 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9189 -0.1394 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 3.7356 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 0.9270 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 4.8035 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 3.3989 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 12 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 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 9886801 > 0.8 > 1 26 20 14 28 24 7 25 27 30 19 31 3 29 13 9 36 23 22 15 5 32 35 37 18 11 21 16 12 2 33 34 4 8 6 17 10 > 31 1 -0.18 12 -0.14 13 0.27 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.23 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.27 6 0.27 7 0.06 8 0.14 > 5.2 > 5 1 3 acceptor 1 4 cation 6 12 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 8 4 5 6 7 8 9 10 11 rings > 25 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 0096DC5100000001 > 77.1182 > 25.373 > 104564 63 18123192573947900990 10688039 33 18048878795051112851 108634 29 18343018925721367279 11069576 57 17550071820769719151 11370993 70 18339358544212106153 12160290 23 18198918065603260642 12293681 160 16674178236058735572 12293681 25 17487925353140784534 12553582 1 17621597645837122758 12730499 353 18121229671315944441 12788726 201 18046626982183337586 13052359 8 18411412921203251123 13140716 1 18124027098830625505 13149001 5 17984169001251417590 13540713 4 18059859519620964080 13540713 5 18114177597351548576 13583140 156 17240481420418072200 13681431 1 17330283761964788658 138480 1 17042323840410432747 14028597 1 17607497392552594498 14866123 147 18337097978734699882 15927050 60 18338795594639090722 17138139 8 17914015868974523397 17357779 13 17840866596622791543 18681886 176 18335698283278772664 20197701 30 18268983198653539720 20567600 347 18264489477640854307 20645477 70 17906732506109760717 21041028 32 17905602555616260959 21285901 2 17842577389334048479 21641784 216 17758414236867355172 22393880 68 18054225423728238493 2255824 54 17977951180948651985 22907989 373 18195825173675242596 23558518 356 18262233438947681506 23559900 14 17476908066136275401 238 59 18122919624512713875 25147074 1 17968652848211626720 3060560 45 18192153685744414684 3091708 16 9198313621650187011 352729 6 18343028795766722416 474 4 18191030006046065785 495365 180 18051400773850719257 59755656 520 18339069385839135470 6138700 20 17763469418266131102 6438718 38 17986683764500801463 7097593 13 17045983023618660313 7164475 11 18266461099774320854 7364860 26 17764024666609318016 81228 2 18194964277713952264 8272917 22 17908144274565646213 9981440 41 18265329509035922209 > 499.64 7.49 5.89 1.23 2.13 4.05 -0.02 -5.56 0.87 -8.58 0.07 0.55 0.28 -0.23 > 1079.746 > 274.3 > 2 5 10 $$$$