56151009 -OEChem-04262408433D 39 41 0 0 0 0 0 0 0999 V2000 5.4445 -1.4039 1.4914 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 1.1766 -1.7914 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 0.9715 0.1009 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -0.7297 -1.2341 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9387 -0.3717 0.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 1.3472 0.7134 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 0.5934 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 0.9339 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.2090 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 1.8735 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 0.0764 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.0864 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -1.4628 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 3.2310 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 -0.8330 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 0.3420 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7968 -2.3823 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 -2.0702 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 0.0844 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0788 0.4441 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2854 -0.0569 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -0.7765 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -0.9177 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -1.2775 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 0.3306 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 0.7168 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 2.1460 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7424 1.8190 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -1.7221 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4554 3.2146 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 3.6563 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 3.9021 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1107 -0.5910 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 -3.3510 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 -2.7994 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.2132 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.1158 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -1.1007 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -1.9479 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 M END > 56151009 > 0.8 > 1 65 43 58 47 32 61 13 12 59 42 27 26 37 67 46 52 54 62 63 55 15 31 20 39 50 60 28 29 48 23 19 36 66 3 8 17 9 57 16 2 38 35 21 53 6 64 49 41 18 51 30 56 44 14 40 33 22 25 34 11 4 24 7 5 10 45 > 33 1 -0.19 10 -0.33 11 -0.15 12 0.24 13 -0.15 14 0.18 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 0.12 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 0.19 24 -0.15 25 1.16 28 0.27 29 0.15 3 -0.34 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.34 5 -0.57 6 0.03 7 -0.55 8 -0.18 > 5 > 7 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 5 6 8 9 10 11 rings 6 19 20 21 22 23 24 rings 6 9 11 13 15 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0358CBE100000001 > 48.5921 > 35.613 > 10299344 5 18335422365477630443 10595046 47 18408323285150223448 10912923 1 18260546693241681888 11056379 131 18343866589573531869 11315181 36 18410293627636689117 11524674 6 16128657466362090399 11545043 162 17418089914529556939 12107183 9 17688304586565039257 12236239 1 18187644687179466701 12403259 415 16917062261261588808 12516196 113 18260265261151509452 12596602 18 18411134723439750312 12616971 3 17968373438375317706 12788726 201 18411981369231789235 13167823 11 18335978688459979523 13288520 33 18343021116903209031 13583140 156 17417512636897506523 13782708 43 16917063404044968247 14528608 73 18186803591118008084 14856354 85 18343304794908505743 15183329 4 17894911832635275450 15250474 111 18335690633477950587 15348495 7 16056588915266743679 15352257 5 17704359861560305662 15461852 350 13262404383559814178 15537594 2 18334012787666192603 15799311 1 18270976669048784206 16993438 75 13253701672165930323 17349148 13 17749105573926263395 17834072 33 18334011692259426560 17844677 252 18060702796935297152 17857418 61 18259979379627770451 18927931 339 18202561800758168279 19377110 9 18187919573702862488 200 152 17822006506547211005 21033648 29 16056586613322061457 21033650 10 18124622832475450564 21065198 48 18261672575921163001 21150785 3 18336550503616030142 21267235 1 18339365275296147679 21792961 116 16271655503769706060 21796203 349 17977980035441027387 220451 1 18408608032607034243 22061861 79 14996275881969166978 2297311 6 18060142050721831529 2303208 19 16917351437246549502 23035841 295 18273217495094037783 23081809 10 18040435460735556736 23522609 53 18190205445324087716 23559900 14 18200302334206735689 23569914 152 15002696931392564851 335352 9 17530689806501034142 34797466 226 17775290503904216724 351380 3 18335414690782646071 397830 11 17059478776876691826 4015057 19 17022912284438977621 4325135 7 18187364337252183262 497634 4 18334292050782270965 5104073 3 18131061649618558633 5265222 85 17702666704137461310 7495541 125 18271517671840233304 90127 26 16558739101207910609 > 469.56 17.81 2.22 1.28 11.49 0.78 0.07 -4.13 -1.89 -4.05 0.2 1.53 -0.22 -2.32 > 1032.135 > 254.7 > 2 5 10 $$$$