56588227 -OEChem-04192416043D 44 47 0 0 0 0 0 0 0999 V2000 1.3443 0.9558 -2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 -4.7318 0.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.7876 -0.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -4.0212 0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -3.1446 0.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -1.2937 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 -0.5252 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -0.7940 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -2.6351 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -2.9141 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 0.2240 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 0.9812 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -0.5276 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 0.9786 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.5079 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.2189 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -3.5678 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.4234 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 1.7409 1.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 1.7357 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 2.4872 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 2.4846 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 2.6801 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 1.0146 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9043 3.5281 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 1.8624 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 3.1193 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -1.7087 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 0.2221 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -1.1064 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 0.2020 -2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 1.7578 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1381 1.7485 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -4.8757 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -4.0570 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 3.0705 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 3.0659 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6226 3.0248 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 0.0564 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 -2.2372 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 -3.7952 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 4.5069 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 1.5467 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 3.7799 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 10 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 17 1 0 0 0 0 5 40 1 0 0 0 0 5 41 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 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 16 31 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 56588227 > 0.8 > 1 8 20 17 19 7 18 12 21 5 16 22 15 6 3 4 14 11 10 2 9 13 > 42 1 -0.57 10 -0.07 11 -0.15 13 -0.15 15 0.57 16 -0.15 17 0.72 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.27 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.88 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.8 6 -0.05 7 0.05 8 -0.24 9 -0.09 > 4 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 donor 5 3 6 8 9 10 rings 6 12 14 19 20 21 22 rings 6 18 23 24 25 26 27 rings 6 7 11 12 13 14 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 035F77C300000001 > 83.7636 > 55.928 > 10165383 225 17972071134418060636 1100329 8 18339084787724247130 11640471 11 18130785646599046085 12107183 9 18263345011250183824 12160290 23 17754468068202719158 12633257 1 18261935402656380816 12655364 131 17834065937443943066 12788726 201 17468763343627289370 12930653 34 18338520866506719799 13134695 92 17976543801611772151 13140716 1 18336828602332175795 13583140 156 17903933162754290025 13590594 115 17764593122969392568 13878862 14 18046054957576729693 13965767 371 18114454617708870692 14178342 30 18262805192977346126 14468879 13 17560248040580411061 14739800 52 17560213874163018408 14787075 74 18127403665291775359 14849402 71 18339085869791936912 14955137 171 17910126706577935207 15439362 3 18412543181114140664 17868525 174 17617101308915411049 17980427 23 17485906576249884606 17980427 26 18342161251291472062 1813 80 17623294861924661430 18603816 31 13987428991151481200 19319366 153 18340470232774066303 20510252 161 17906173211004495478 21591340 35 18128267696225926704 22122407 14 17766297383821960889 22149856 69 18189923967339105553 22907989 373 17762052537960094764 23558518 356 18339922722426214062 23559900 14 17751941133274291853 23845131 108 18335144185315888059 283562 15 18050845816910491951 350125 39 18263380203294542590 3886686 26 18262777654528675498 394222 165 18200309910312501691 4340502 62 18408886257068994367 4409770 3 17758942010875331686 469060 322 18193287510224640889 474 4 18411976944830086977 495365 180 18189341169418285221 57124632 79 18337952290141074000 5895379 119 16341742660209922073 6034566 193 18190186878069723349 6328613 192 18340207518494423016 7970288 3 8790893990167586833 79837 15 18263639731040585770 84936 182 18272645731946924432 9849439 229 18410862087559125141 9981440 41 18268418199969174250 > 528.97 8.73 5.5 1.54 2.07 5.47 -0.2 -12.01 1.89 -2.7 2.03 0.42 -0.66 -0.31 > 1192.703 > 278.5 > 2 5 10 $$$$