2948274 -OEChem-04252405263D 46 48 0 1 0 0 0 0 0999 V2000 -6.6251 -1.4331 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 2.2261 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 1.6673 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 -0.2404 0.7828 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4839 1.5334 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 0.1867 -0.8325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6764 -0.3896 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 0.3715 0.7896 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7941 -0.0172 0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2921 0.2254 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8077 -0.8287 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8829 -1.9912 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 0.4330 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 1.1179 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 0.7213 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 1.7062 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -0.6197 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -0.0160 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3333 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -0.9925 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -0.2597 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 0.4422 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 0.3880 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 -1.5360 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -0.2709 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 -2.1950 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -1.5624 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3747 0.4686 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6793 0.0350 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5707 1.2427 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8625 -1.0751 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6740 -0.4950 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7342 -2.6380 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2609 -2.5999 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3976 -0.1291 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2243 1.4991 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -0.6871 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 2.7603 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -1.4076 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 2.1468 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -2.0474 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -1.3914 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1163 1.3914 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 -2.0497 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -3.1969 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -2.1057 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 2948274 > 1 > 1 22 8 44 16 26 10 42 20 24 12 18 43 41 30 45 34 29 17 25 6 9 46 36 31 3 40 47 37 13 39 21 14 35 27 2 5 28 11 38 15 23 7 19 33 4 32 > 35 1 -0.56 12 0.28 13 0.3 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.54 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.52 6 -0.73 7 -0.55 8 0.91 9 0.28 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 5 1 9 10 11 12 rings 6 15 16 17 18 19 20 rings 6 21 23 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 002CFCB200000001 > 80.0664 > 55.905 > 106641 1 18343020007941946552 11135926 11 18260263033060735831 11181472 205 13398366658677544922 11386260 185 12035456030169298390 11638347 137 18187361001001805626 12166972 35 17676213485318712093 13073987 5 18200313217210427036 13668630 136 18114183012545459023 13685833 64 18411139121248552996 13885169 127 18335140852727325133 14251764 18 17989488519530551701 14294032 229 13038646032383353499 14428016 248 14907897210775311082 14617042 71 16988271106303183024 14849402 71 17489583514900763809 15183329 4 10953455232934156165 15247644 1 16153426151494118659 15419008 91 18115569522600111109 15461852 350 17167864144922877774 15510794 2 18408037417065365543 1754911 235 8358261419861965979 18335252 98 18413109450755235982 18608769 82 18410572911721376835 19841028 212 17895469203368411146 20621476 8 9367345933444346633 21095123 145 14692284093524058349 21095123 293 14692575424754706355 21130935 74 18267868289816356290 21150785 3 16515691039311277471 21267235 1 18409172095342120221 21315759 40 15791730789045590420 21521721 280 17775282780919963778 21792934 111 18412541024919453225 22002106 203 18194683890499266779 232437 2 18187364316843041426 246663 6 17822014216356340275 249057 3 11602827899636228784 3092352 35 15052012368612491533 3178227 256 18202285814106115723 3383291 50 18259989292671298883 34797466 226 17275386504665397348 4073 2 18335982052105460354 4339292 15 17749384919644258491 504579 68 12901546853710036529 5719381 82 17531534274122506843 5758199 1 14979956965092098567 59682541 35 18343301491904224339 6081469 158 10303820882464815242 67123 10 18040154028792980036 999808 66 18409452488557031247 > 511.36 28.97 1.87 0.92 10.57 0.14 0.08 8.68 9.52 0.1 -0.01 0.03 0.07 2.26 > 1100.389 > 281.8 > 2 5 10 $$$$