69925425 -OEChem-03292401413D 56 59 0 1 0 0 0 0 0999 V2000 -3.7424 1.4891 -1.5758 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 2.7063 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -3.4967 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.6797 0.9523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 0.4012 0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2419 -1.4541 -0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 0.1201 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 0.2721 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3740 -0.9420 1.3400 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4939 0.2628 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -1.3032 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.7465 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -2.3272 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4039 -0.5226 2.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 1.6263 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 1.5929 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 2.7092 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 0.4451 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 2.6775 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 0.4133 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 1.5295 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 0.8712 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 -0.4932 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 1.7983 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 -0.9305 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3495 1.3610 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 -0.0034 2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 -2.8454 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -3.5313 -1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 0.8696 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 1.1988 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -1.6469 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 1.2818 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 0.0812 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -1.4123 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -1.4918 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 -0.2186 1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 -1.3178 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 -2.8417 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -3.1135 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 0.2243 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 -1.3875 3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -0.0886 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -0.4500 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3352 3.6111 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -0.4330 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 3.5572 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -0.4862 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 2.8666 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 -1.9629 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 2.0827 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -1.0815 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 -0.3422 3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 -3.2449 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 -3.2444 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -4.6161 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 28 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 69925425 > 1 > 1 40 10 19 18 15 33 12 11 6 26 7 37 24 20 5 13 14 38 8 35 36 30 9 23 17 31 28 32 27 29 16 2 21 39 22 25 34 4 3 > 35 1 -0.2 12 0.27 13 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.1 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.57 29 0.06 3 -0.57 4 -0.81 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 6 -0.55 8 0.3 9 0.27 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 8 4 7 8 9 10 11 12 13 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 042AFA3100000001 > 83.9343 > 40.596 > 10319926 262 17775295971180904085 10622 236 18052530265046547439 10928967 22 18113328717596170123 11036077 4 18272656757987445811 11135609 149 13769026241159514336 11796584 16 18187918414204351164 11991303 11 16952794083447834589 12107183 9 18341906173273926513 12128747 34 16988290763328843267 12422481 6 17917999360182638374 12633257 1 18342749545973714613 13103583 49 18271814531537549297 13690498 29 17749104470241462269 13782708 43 17168139019120585536 14856354 85 18343869917904076981 14950920 106 17988646337095874089 15183329 4 18334293184411231970 15348495 7 17775562056952228784 15537594 2 18186520981784797203 15799311 1 18411146839515962750 16110190 28 18412551998338666383 16991981 162 13263216871799358047 16993427 108 17414142832061203439 17780758 139 18272654545763147809 19841028 212 18046061829735380011 19958102 18 13695594346858474840 21774942 28 11386351644251103062 22122407 14 15267335232300869650 229767 44 18272655683819185919 23522609 53 18118434862523324412 25222932 49 18187075170833252366 2748736 6 10952050030982521906 2838139 119 9367348136984057388 3117164 225 18060138751786242601 312425 54 17917712378983864331 312425 83 11819810991961011601 4015057 19 14201699536613412020 4169191 19 12175616309289507010 439807 62 17095526162535185945 4435113 14 18116172024611786618 445580 182 17775565338381173419 474113 269 18263931098561888443 484985 159 18336255822032005895 5104073 3 18130505335368685456 5283173 99 10665230349750333774 563151 74 16128390229207188359 6058803 2 18052272970936322333 6431902 208 17748828527045192771 7970288 3 18119240667803271250 8863177 126 18408882971013025768 999808 66 18187651254316272712 > 573.97 18.5 3.44 2.05 12.94 2.05 -1.12 8.97 -6.64 -4.15 1.36 -1.29 0.4 -1.52 > 1216.414 > 322.1 > 2 5 10 $$$$