57396944 -OEChem-04262407063D 44 47 0 1 0 0 0 0 0999 V2000 0.3349 -1.5374 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.7416 -1.1052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 -0.4573 -1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -0.1795 0.7478 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2929 0.5365 -0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7594 -0.9620 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.3260 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 1.2232 0.6074 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5789 1.1850 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -1.1360 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 1.9100 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.4030 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 0.6416 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 -2.6266 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 -2.9946 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 -0.3671 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 0.0372 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 1.3409 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 0.1318 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.4358 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 0.8310 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 2.3878 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 0.9491 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 1.7985 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 2.1715 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1072 0.6092 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -2.1441 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -1.1303 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 1.8424 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 2.9833 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 2.1243 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 0.4839 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 -2.2782 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -3.4491 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -3.6365 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -3.4828 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -1.3834 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -0.2079 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 0.3132 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 -0.4938 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 1.8297 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 1.9797 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 0.9122 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2971 -0.2918 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 3 44 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 57396944 > 0.6 > 1 3 2 4 > 22 1 -0.56 10 0.27 13 -0.14 14 0.28 15 0.28 16 0.27 17 -0.15 18 -0.15 19 0.08 2 -0.56 20 -0.15 21 -0.15 3 -0.53 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 0.14 6 0.56 8 0.27 > 3 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 5 1 2 6 14 15 rings 6 13 17 18 19 20 21 rings 6 4 5 6 7 8 10 rings 6 5 7 8 9 11 12 rings > 21 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 036BCED000000001 > 71.0775 > 42.131 > 10369192 42 14347792888442334206 10759866 29 17752496626473404038 10863032 1 18263083391263294360 10948715 1 17489299802646335536 11578080 2 16698070524565966490 12011746 2 17968091976426102406 12236239 1 18272366452046499049 12491281 212 18201721790199854490 12592029 89 17895181195708837219 12788726 201 17907863155902520270 13134695 92 17530684282028509588 13140716 1 18261681453476093778 13172582 1 18186805776929385488 13224815 77 18411147947875968057 13538477 17 18263647445060311972 13583140 156 16877662396067659761 13836976 161 18335414669323458815 13965767 371 16909783305550452689 14787075 74 18059564806779684992 15209289 33 18342460288015032282 15309172 13 18260552229327932153 15490181 8 18339942457715919146 16752209 62 18048601717904512302 16945 1 18113907009383340122 17349148 13 18409727382889372971 17862501 102 18201428160539555730 1813 80 17976276637904292646 18186145 218 18410300198271897013 192875 21 18411132545865067561 20473742 2 17095524015278085910 20645476 183 18190189068491669804 20691752 17 18262533480503601374 21501502 16 18190742136247536602 21524375 3 18412260644636669763 22892500 29 15864059996778589173 22907989 373 17834983110044720949 23184049 59 18186519904017108948 23402539 116 17703779327841676332 23419403 2 15604180691405583202 23557571 272 16271924909218297889 23559900 14 18200045074688462004 2748010 2 18191046636101010875 3286 77 18130212826800137952 34934 24 17916584211967636449 352729 6 18339651143017041538 474 4 18410300176976402073 633830 44 18129958826819163413 7364860 26 17914622644183576855 77492 1 18343867693142840969 81228 2 17759238892015206115 9981440 41 17051862588944110968 9999458 23 17240205434588608322 > 409.58 6.37 2.49 1.49 2.16 1.86 -0.26 -1.91 0.36 -0.44 0.01 0.18 -0.39 -1 > 889.102 > 219.2 > 2 5 10 $$$$