25058296 -OEChem-04232409033D 39 41 0 0 0 0 0 0 0999 V2000 5.6023 -0.0632 -0.1008 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 1.6134 -1.1465 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 1.5883 1.0276 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 -1.1754 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 0.6795 0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -0.0976 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 1.1783 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 0.0125 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.5237 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 0.3549 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 1.6221 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 -0.3573 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 -1.5329 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -1.1987 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 0.1952 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -2.8967 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 0.8775 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 -1.9505 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 0.1108 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -1.2815 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 0.7973 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 1.0609 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 2.0479 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 0.7770 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3526 -0.9378 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 2.4753 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 0.7638 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -0.4805 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 0.4891 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3068 1.8064 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 2.4818 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 1.6631 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -1.2206 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 -3.6448 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -2.9756 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -3.1633 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 1.9624 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -3.0364 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -1.8750 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 M END > 25058296 > 0.6 > 1 9 6 3 2 5 7 4 8 > 20 1 -0.34 12 -0.33 13 -0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 1.16 3 -0.34 32 0.27 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.68 5 0.03 6 0.46 > 3.2 > 7 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 5 5 12 13 14 15 rings 6 14 15 17 18 19 20 rings 6 6 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017E5BF800000001 > 32.3547 > 35.612 > 10 15 17676215679909732649 10014705 185 18186800283966764469 11089746 13 17988920076920562000 11471102 20 18411135797107519534 11543360 7 16415476073282319156 12236239 1 18059852819208218757 12403259 118 17895757416789553476 12596602 18 14057009316640644796 12644460 14 18041275461812684914 12969540 114 18334844005397660559 13288520 33 9223232948850205081 13583140 156 16732979838675374713 13675066 3 15574711370067221427 14528608 73 18202559583705925100 14790565 3 18411144601680206721 14848178 96 18270396213061943664 15188451 53 14274034259695951961 15196674 1 18410576175611561691 15375358 24 18113057121012156139 15788980 27 16370724824692388632 1601671 61 18261114084449984028 17834072 33 17989200439105006589 17844677 252 11527945672826986707 18186145 218 18335708187024632767 193927 3 10375868610440689429 19784866 140 11959732651035481341 19784866 170 17968098611839169486 19784866 34 18337107874291142563 200 152 17989199339967782173 204376 136 18334859402908384547 20602899 9 15841554110460425351 20612939 158 18339642222369701447 20645477 56 17748825202888016663 20645477 70 18270117907380590358 21033650 10 17273725107518957000 22182313 1 18269859616627021334 22950370 63 8862938402954800403 231179 274 17822286855894311055 23402539 116 18202842149551574925 23402655 69 18201716232675697343 23559900 14 18341898468260807302 25147074 1 18337653274607895890 2838139 119 18341608204989692216 293599 30 18410294696466152909 296302 2 18408604738783914511 300161 21 18342170042709880313 335352 9 18410857634320948590 34797466 226 16128370518900867345 34934 24 18408598180379565418 350125 39 18264496263974141883 351380 3 9295288343896909124 3545911 37 18409452479418197553 3759504 43 18113901589034970571 474 4 18408324375955852617 4990 188 17203895162872521628 5104073 3 18335139782394220018 53917941 68 18340752836820292551 542803 24 18060136514313782209 59755656 215 18341337691713520134 633830 44 18199472073751600943 76465 3 10015589372130539748 > 399.5 11.69 2.14 0.97 2.49 1.06 0.1 -7 1.2 0.19 -0.21 -0.8 -0.24 -0.23 > 868.701 > 220.1 > 2 5 10 $$$$