53308662 -OEChem-05062416263D 46 49 0 0 0 0 0 0 0999 V2000 4.7570 -1.8780 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 0.5632 -0.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 0.1219 -0.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -0.0707 -0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 0.0566 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 1.2366 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -1.1872 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6006 0.2171 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 1.1247 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -1.2042 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 0.3056 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 2.4999 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -2.3889 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 2.2960 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -2.4395 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.8373 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 1.5309 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 3.6557 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -3.6107 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 3.5531 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -3.6356 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -0.7551 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 0.4703 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 1.6132 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -3.0899 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 1.8522 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 -0.6538 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 1.0909 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 0.6208 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 2.6194 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -2.4053 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 2.2421 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 -2.4855 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -1.7609 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 2.4293 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 4.6302 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -4.5375 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 4.4488 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 -4.5838 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 2.5973 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -3.8784 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -3.0362 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 -3.3812 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 2.5643 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 2.2205 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 1.7411 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 53308662 > 0.8 > 1 25 27 19 22 18 16 14 32 29 26 13 30 33 17 6 31 20 28 12 9 24 15 3 21 5 7 23 2 11 8 10 4 > 36 1 -0.36 10 0.31 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 29 0.4 3 -0.87 30 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 -0.62 40 0.15 5 0.1 8 0.51 9 0.31 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 11 16 17 22 23 24 rings 6 4 5 6 7 9 10 rings 6 6 9 12 14 18 20 rings 6 7 10 13 15 19 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032D6CF600000001 > 118.7694 > 45.737 > 10319926 262 18340468020780824458 10369192 42 16767022028737423984 10411042 1 17977384160031437459 10595046 47 18261955249800306544 10616163 171 18339642338460711126 1100329 8 17833264225288920923 12107183 9 17974277734486728010 12173636 292 18337662032383218605 12788726 201 18189044442765066635 13583140 156 17988356065867553820 138480 1 16681468488050688627 14068700 686 18197774616935131272 14251757 5 18413108350937724928 14508225 48 18124582335861592343 14790565 3 17906738003441156881 15042514 8 18336551607760475571 15230672 131 18119814604214931846 15250474 111 18261940891371812858 15463212 79 18113893832196855603 15927050 60 18125153841637702415 16087824 20 18409164429912102199 17844677 252 18410018736512384372 19958102 18 18264482888844563413 20101258 96 18192437587530537729 21033648 29 18267572529610166553 21033650 10 18189923983911916372 21065198 57 18411417293659137500 21133410 171 17401987635672803122 22393880 68 18412833465290087870 23557571 272 18342742952634594772 23559900 14 18341042029557919424 3298306 158 18127972996965692783 4073 2 18333735732453526786 4214541 1 18411418401713363584 44062 13 18341613664067289862 5104073 3 18413385423936688258 5283173 99 18411136931347982200 5309563 4 17905889532457094979 6700243 42 17768006290397742814 7399639 24 17911786174946378416 7808743 9 18408318865518463576 9709674 26 18413669110457889990 > 513.37 13.34 4.75 0.73 18.43 0.96 -0.06 -2.31 1.48 -5.68 0.46 0.23 -0.02 0.93 > 1140.455 > 273.8 > 2 5 10 $$$$