71559635 -OEChem-05102422453D 43 46 0 0 0 0 0 0 0999 V2000 3.4491 -3.1826 -0.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4591 0.7127 -1.0023 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9696 -0.4288 -2.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -1.5976 0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2869 0.2968 -1.1680 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2298 -1.2985 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.0858 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -2.9662 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 0.6785 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -0.6280 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0194 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -2.4921 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 0.5629 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -3.5408 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.6955 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 -3.6563 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 0.2077 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 1.3688 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 1.4150 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 2.9374 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 0.6583 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 1.8193 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7505 -5.0245 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 1.4641 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.3763 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 3.8988 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 3.6182 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -0.9721 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 2.0744 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -2.6010 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 -4.6004 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.4157 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 1.6518 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 0.4737 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 3.1837 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 2.4455 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -5.7895 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -4.9906 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -5.2687 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6287 1.8334 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 2.1609 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 4.8643 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 4.3670 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 0 0 0 0 20 26 2 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 71559635 > 0.8 > 1 10 3 8 5 2 9 7 4 6 > 40 1 -0.57 10 -0.18 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 0.03 16 0.59 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.13 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 5 0.91 6 -0.2 7 0.02 8 -0.24 9 -0.03 > 4 > 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 5 4 6 8 12 14 rings 6 13 17 18 21 22 24 rings 6 15 19 20 25 26 27 rings 6 4 6 7 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0443E9D300000001 > 89.013 > 45.853 > 10411042 1 17832991538068420906 105312 117 18115585005539786389 10693767 8 18059014978167988582 1100329 8 18338809940172172618 11135609 187 18338793528870292297 11582403 64 17532631603052308369 12128747 34 15793669168143151688 12173636 292 18123477347702140196 12730499 353 18336553789086760809 12788726 201 17764860695311299146 13009979 54 17629762271345189347 13140716 1 18337120050681572154 13540713 5 18058734585786643721 13590594 115 17834119645450485298 13690498 29 16542162571808820070 138480 1 18049731724163645002 13911987 19 18263365948588432733 14784336 7 18059853965616639568 14955137 171 17764054383599257235 15042514 8 17256820412958712738 15230672 131 18263379139498005316 15324884 4 17458924643189089619 15439362 3 18336548231082958356 15664445 248 17840607902427140414 15842332 3 17916875591091212297 15927050 60 18341063998569235606 16087824 20 16680353586939218441 167882 2 18335985289798307098 17138139 8 17771885376459045327 1813 80 17840028433718183870 19319366 153 18271235127659187455 20554085 129 18129926997143464104 20642791 105 17976534241051468448 21796203 349 17618264656430936314 22182313 1 18191047761298078938 2255824 54 18268998587389791419 23559900 14 18338230466772799091 23569917 315 18411701028058632602 24771293 8 18128250087629925306 25147074 1 17988366945399614105 266924 1 18131352964971992289 283562 15 17979641456638344827 3380486 145 16463338128109522338 4258327 124 17390516542243828373 4409770 3 17688585382842367266 474 4 18411700988912673697 6058803 2 18129945560113280369 6371009 1 18411973672529673152 6898599 12 17685787122077690116 70251023 43 18119524341549464907 9981440 41 18266175226381860746 > 528.08 10.97 5.85 1.22 10.03 6.54 -0.14 -10.62 -4.26 -9.83 1.01 1.61 -0.44 -1.13 > 1178.671 > 281.1 > 2 5 10 $$$$