12358566 -OEChem-05221301073D 49 52 0 1 0 0 0 0 0999 V2000 -5.1758 -0.1907 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -0.2602 -0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.3201 0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4554 0.0189 -0.8365 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9850 -0.1119 -1.0134 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8621 0.4516 0.1337 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6154 -0.2108 0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7715 0.5058 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2672 0.2022 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -1.5834 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 1.4173 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.8849 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -1.5481 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -0.4034 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -1.5456 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 1.6246 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 1.9230 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.0101 2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 0.9956 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 -1.5289 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 -0.3310 -0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2148 -1.3705 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -0.6980 -1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 0.3696 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 1.5786 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 0.2538 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -0.8444 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 0.7967 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -2.1942 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -2.0286 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 2.2206 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 1.5358 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -1.7872 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -2.3757 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -2.4788 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -1.2989 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 2.3784 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 2.1050 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 2.2248 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 2.5935 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 0.9948 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -0.7579 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -0.0369 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 1.7969 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 1.2762 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -1.5369 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -2.4565 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -0.4839 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 0.4907 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 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 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 12358566 > 0.6 > 4 1 3 2 > 13 1 -0.57 11 0.14 12 -0.28 14 0.45 15 0.06 16 -0.29 19 0.14 2 -0.68 21 0.28 37 0.15 49 0.4 6 0.06 7 0.14 > 1.8 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 5 5 6 10 14 15 rings 6 3 4 5 6 8 9 rings 6 3 4 7 11 12 16 rings 6 7 12 13 19 20 21 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 00BC93A600000004 > 60.3302 > 35.743 > 10366900 7 16443065019009843601 10498660 4 14634863150107661135 11578080 2 18128228190942846440 11796584 16 17918278657616366815 12011746 2 16805604784876203411 12107183 9 17765439738084737690 12236239 1 18272093807058130428 12403814 3 18413673513595686921 124424 183 16774074063961560005 12507557 5 9367337128872445646 12553582 1 18113887277960762487 12633257 1 16199876167118958015 12670546 56 18130499812188130397 12788726 201 17823687586585556405 128620 24 16515683333992281118 13167823 11 18342739628203125294 13224815 77 16153422831215138282 13288520 33 18060704978873239046 13581323 91 17489870431600309941 13583140 156 17274241886315060976 13760787 19 18272368655095703071 14115302 16 18060140972051992103 14289901 80 18341889718699963761 14386348 63 17023189335567055634 15238133 3 16701755885952699329 15653759 3 16917064490360190655 15848702 151 18336831900945953150 16752209 62 17917131850272840319 16945 1 18199729484068373013 17349148 13 17675919911170909136 17357779 13 17458057175057847060 17804303 29 17418091044311833283 17834072 33 18342178886327039796 1813 80 18188504488108304420 19784866 140 17531242808381711706 19862831 5 18202845465313702674 200 152 18407761438771197776 20279233 1 15574711400232180337 21267235 1 18336274491204951006 23227448 37 14057584417109189758 23402539 116 17894628120096069908 23493267 7 17489592221073037993 23557571 272 17632021870650860681 23559900 14 17632289112168827216 2838139 119 13335891373702528974 296302 2 13479126891454284959 465052 167 16271926072927718383 474 4 18124591153044998056 633830 44 17530972379944802900 7495541 125 16916784149402461464 9981440 41 17183064081334123049 > 420.43 9.19 1.62 1.49 2.06 0.04 0.58 -2.02 -0.96 -0.22 -0.46 -0.11 0.1 -0.72 > 902.321 > 231.3 > 2 5 10 $$$$