53316316 -OEChem-05052422073D 42 45 0 0 0 0 0 0 0999 V2000 5.7276 -1.3060 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 1.4796 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 0.3843 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 1.5933 -0.0565 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -1.8562 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 0.1934 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -0.5561 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 1.4868 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -0.5939 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -0.0826 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 0.1823 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -2.0390 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 2.7216 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 -2.5584 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -0.9649 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.3572 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -0.9634 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 1.1288 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.4737 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 1.8842 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9006 -1.1625 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 0.9298 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 1.0026 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 -0.2158 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2085 -1.5712 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 2.4720 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 -2.7623 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 3.5616 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 2.8866 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 2.9694 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -3.6369 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -2.0428 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 1.8692 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -1.7065 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 2.0250 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 2.9275 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 -2.0514 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8683 1.6658 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8207 -0.3702 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -2.1020 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 -0.6499 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 -2.2149 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 53316316 > 0.6 > 1 2 > 34 1 -0.36 11 0.1 12 -0.15 13 0.14 14 0.02 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 0.28 26 0.4 27 0.15 3 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.5 5 -0.62 6 0.01 7 0.49 8 -0.04 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 3 3 5 7 cation 5 3 4 6 7 8 rings 6 10 15 16 19 20 23 rings 6 11 17 18 21 22 24 rings 6 5 6 7 9 12 14 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 032D8ADC00000001 > 161.5201 > 40.708 > 10 15 18262229028248760640 10906281 52 18262820504963277545 1100329 8 18267584791741010249 11045977 3 18261114097012905187 11488393 25 17701833076507971391 11578080 2 13769082474602123596 11719270 70 18412538791203961371 11963148 33 18407754833308000659 12011746 2 18409167688352220479 12166972 35 17894918429246041724 12236239 1 17775284963253622701 12403259 415 18260258625279259949 12516196 113 18413387644350734249 12788726 201 17775015582678608168 12838862 33 18338778105442148880 13140716 1 18122345945815571417 13402501 40 18410011039498278369 13533116 47 17704072876683443690 13862211 1 18411417315239728895 14341114 176 18410858771875150576 14790565 3 18411140233956838569 14849402 71 18130230492433780417 14955137 171 18336833077814588293 15196674 1 18410291436464571505 15849732 13 18334576858189132831 15927050 60 17765995391105637100 19489759 90 17095240315951485601 20028762 73 18201999910923833998 21033648 29 18337372912259713153 21236236 1 18341050714594046321 21267235 1 18411424986098616894 21279426 13 18410009892868890549 21521721 280 18273216429963033465 21682296 61 18270689666369808463 21709351 56 18333444357624366549 21781051 124 18115329858892357267 21792934 111 18339910546299217216 221357 26 18342740681234932244 23402539 116 18343294877485939351 23559900 14 18341326785968791488 23569917 315 18343589538113541055 3004659 81 18187365420143078276 3178227 256 18336838571509971795 335352 9 18411418406514817846 350125 39 18409449159308445812 3545911 37 18411981395165161944 4073 2 17967819383225684051 474229 33 18411418406150866031 5104073 3 18341045216803500800 59755656 215 18337112267784639486 59755656 520 17821443573748064963 6138700 20 18409168770642021362 9996256 80 18342173418754992439 > 487.81 15.84 2.41 0.72 4.61 0.1 0.05 -0.94 0.44 -1.24 0.09 -0.03 -0.07 1.13 > 1084.188 > 259.8 > 2 5 10 $$$$