56951841 -OEChem-05082409173D 50 53 0 0 0 0 0 0 0999 V2000 0.8915 -3.0448 -0.8623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 1.7128 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -1.3443 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -1.7003 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 1.2362 0.7989 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -0.7529 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7118 -2.5216 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 -0.4806 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -2.2113 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 -0.9400 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -1.4401 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 0.2601 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -1.9488 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -1.6035 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 -2.7061 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 0.6214 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -0.3631 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -2.5321 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 -0.0459 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 2.5350 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 -2.2139 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -0.9723 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 3.3952 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 2.9717 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 4.6921 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 4.2685 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 5.1288 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.1826 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -1.4439 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -3.3568 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -2.8375 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 0.3191 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -0.1198 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 -3.1497 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -1.4861 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -0.6601 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 -1.0828 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8405 -3.5496 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5990 -2.9881 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -2.5429 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 0.8790 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -3.5073 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 0.9161 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 -2.9349 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 -0.7250 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 3.0671 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 2.3299 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 5.3618 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 4.6058 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 6.1377 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 56951841 > 0.8 > 3 4 9 16 1 14 2 8 15 12 10 7 11 6 5 13 > 36 1 -0.57 10 0.11 11 0.27 12 0.11 13 0.47 14 0.09 16 0.47 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.84 4 -0.81 41 0.4 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 -0.6 50 0.15 6 0.37 7 0.37 8 0.27 9 0.27 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 16 17 rings 6 14 17 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 3 4 6 7 8 9 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365042100000003 > 94.6049 > 50.772 > 10006869 2 17904192638939723623 10050765 1 18194402183441009706 10411042 1 18410294722178389179 10688039 33 18410295800209632970 11045515 52 18408599271105833117 12156800 1 17983043096564486765 12160290 23 17908952471177442225 12166972 35 18200316662270350515 12236239 1 14345783959796633063 12422481 6 17987533519490311155 12788726 201 18334850572424034562 13052359 8 17906446624242942186 13140716 1 18411978070116527240 13540713 4 17914610567532560686 138480 1 15167980741727274485 140371 6 18337398243712372874 14363568 33 17975706295948073093 14713325 29 18267019445185099910 14790565 3 16536800893602042979 14866123 147 17906451030774477651 14955137 171 18193841667609678650 15081414 286 18266737063954718817 151778 21 17616535494592797353 15664445 248 18124052362361478556 15927050 60 17545040407578760658 16087824 20 18265897965602101041 17138139 8 17263233447392375173 17357779 13 18270948081798592526 17980427 26 15910483688617360936 1813 80 18271823340161980951 18785283 64 18048035469753505763 19301676 85 16326828695623978142 20642791 178 17399229145850280656 20739085 24 18341341101015310579 21041028 32 18411699906949972309 21049683 271 18043540618684373989 21285901 2 18059585658972871590 21641784 216 18337126600454146300 23175994 123 18335984254922484143 23227448 37 18051974715136796764 23419403 2 17130115703486749610 23558518 356 18118410540307467418 23559900 14 18194676189221543163 23845131 108 17544194874984532821 283562 15 18335980861639890162 350125 39 18343581820509821272 38695281 34 17472981082900861160 4015057 19 18192987347940748507 469060 322 18337403646728529561 5104073 3 18128808643916439618 59554788 170 18342452669101634846 6086070 43 18116969223062440271 6669772 16 17046544873876006846 7164475 11 18337395950721991852 81228 2 18337943515644110288 9777508 108 18051128090661111168 9925002 15 18190201004427922852 > 528.97 9.15 6.37 1.02 1.04 10.31 0.09 -11.68 -1.18 4.41 0.9 0.2 0.25 0.85 > 1155.462 > 285.2 > 2 5 10 $$$$