69926571 -OEChem-05122403443D 51 54 0 1 0 0 0 0 0999 V2000 -4.3910 1.9510 0.3431 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 2.4988 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 -1.5350 0.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2264 0.4932 0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6497 -2.6968 -1.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -0.4761 -1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6527 0.2806 0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1693 -0.5122 1.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6770 -1.9619 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 -0.4031 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4533 -2.5758 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -0.9385 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 0.4199 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 1.6012 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 1.6869 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 2.3755 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 1.0789 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 2.4562 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 1.1595 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 1.8482 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 0.2235 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 -0.5577 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4776 -0.3439 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 -1.9063 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 -1.6925 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 -2.4738 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -0.0428 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 1.2711 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -1.0442 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -2.5035 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.0666 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 0.6310 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -0.9959 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 -3.3247 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 -3.1244 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7373 -0.1395 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9615 -1.6911 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 1.0499 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 -0.1548 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 1.0845 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -0.2562 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 2.8515 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.5602 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 2.9957 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 0.6887 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0853 -0.1236 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6994 0.2490 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3251 -2.1343 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8413 -3.5234 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 -3.6746 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.2868 -2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 41 1 0 0 0 0 5 24 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 69926571 > 0.8 > 5 9 39 20 12 37 27 11 34 16 14 28 36 35 21 1 17 25 13 38 10 19 4 30 23 49 48 6 7 29 22 3 8 46 15 51 40 32 24 26 44 18 47 42 43 2 31 41 45 33 50 > 33 1 -0.2 11 0.27 12 0.27 14 0.54 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 0.1 22 -0.15 23 -0.15 24 0.1 25 -0.15 26 -0.15 3 -0.81 4 -0.73 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 50 0.4 51 0.4 7 0.3 8 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 5 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 3 6 7 8 9 10 11 12 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 042AFEAB00000005 > 80.4148 > 40.596 > 10042902 136 18342173423075943711 10074138 170 17272589226340487897 10622 236 17242435128517105218 11069576 57 16516516699919762098 11089746 13 7925631077178892664 11135609 99 18123184611823099478 11524674 6 17632293429222935229 117089 54 17973458882125004411 11796584 16 18340769221798909585 12422481 6 17918000460052968647 12596602 18 16200431403137003619 12633257 1 16773805852619325973 13167372 99 10087637079385724372 13583140 156 17059770001371434440 13782708 43 18342170030231258250 14211702 104 18261675982020016307 14251751 18 18413388730792486521 14251764 30 18114185297911522715 14347332 77 18261115162428876365 14848178 5 18411132554649674223 14848178 96 9655580699221329759 14950920 106 16988561338211300691 15163728 17 11602808070120837777 15183329 4 16370722621574619585 15348495 7 17418371402528417377 15728490 51 18341333366628458412 17349148 13 18260556623216522241 17780758 139 17917436410967675561 17857418 61 18409450275767697821 19841028 212 18193837283519786243 20028762 73 18413109476182726654 20567600 9 8718556029406185680 20691028 202 8934738716305969671 21585480 29 17630026394332432679 21774942 28 11891321063726229478 21968339 14 14634877483120117846 22289505 5 11819000660802820202 229767 44 18060420252913033559 23424784 1240 18200041637738744166 23522609 53 17900861255187726213 23559900 14 18410005542426417265 249057 25 7853032485272152917 25122255 55 18341899554254147223 25222932 49 18408882919816524254 2748736 6 10519709955976528619 2838139 119 11097854124816403111 3089732 80 18411420609326761603 312425 54 17917997157233420619 3388396 114 16299541376800682188 392239 28 16917062252655888251 397830 11 17703216408127087024 4015057 19 17096103470554254252 44062 13 18261672572027408253 463206 1 18341054137456036955 5104073 3 18273218603538907913 559249 180 18409730635076570609 59682541 52 13551459359215012056 6431902 208 18408322198645148191 7970288 3 18263363594930055754 8863177 126 18131067126118364170 999808 66 17346326934380025198 > 518.1 17.3 3.18 1.64 0.38 0.39 -0.33 12.84 -2.26 -2.78 1 0.47 0.28 -0.26 > 1102.649 > 290.7 > 2 5 10 $$$$