46942783 -OEChem-04242416433D 48 51 0 0 0 0 0 0 0999 V2000 -5.7892 1.9551 0.0282 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 5.3387 -0.0347 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8366 0.9531 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 2.8760 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -4.7809 0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -0.6862 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 -2.3879 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -4.2189 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 -2.0667 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -0.7993 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 -0.1300 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -0.0566 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -2.8610 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -0.1233 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -2.2603 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 1.2869 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.1943 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -0.7350 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 1.1275 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 1.1550 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -0.0959 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 1.7666 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 1.8502 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0046 2.0923 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7880 2.9200 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -5.0936 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 3.2190 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 3.4610 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 4.0243 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 -6.5358 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 1.0249 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 -2.7592 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -1.1673 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -1.6956 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 1.6283 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -4.5986 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -0.5844 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 2.7406 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 1.2387 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 1.6723 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 2.2502 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 3.6334 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7388 3.4540 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 3.6582 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 4.0881 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -7.1757 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -6.6968 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -6.8033 1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 28 2 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 30 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 46942783 > 0.8 > 1 8 5 10 3 7 4 6 9 2 > 42 1 1.2 10 -0.03 11 -0.2 12 -0.18 13 0.15 14 0.03 15 -0.15 16 0.05 17 0.08 18 -0.15 19 -0.15 2 -0.19 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 0.57 27 -0.15 28 -0.15 29 0.19 3 -0.65 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 0.14 > 5 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 9 cation 5 6 7 9 11 17 rings 6 14 18 19 20 21 22 rings 6 16 23 24 27 28 29 rings 6 6 9 10 12 13 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC4A3F00000001 > 83.6559 > 45.803 > 10050765 1 18122062281196674404 102385 1 18194401315636147818 10411042 1 17329710920998148867 10439779 11 18124019394309072112 10937287 8 18338796818118220175 1100329 8 18410853274913487594 11059845 2 18051099744689751024 12107183 9 16901873316295075265 12608794 3 18118652549140873038 12788726 201 17397814065995469082 13590594 115 17113267637526977315 1361 2 18337389439494256621 138480 1 17978510828140982818 13878862 14 18190721086449997469 13944108 23 18046351825246516260 13955234 65 18266742381430206227 13965767 371 17969768847944864116 14068700 686 18335988653496457547 14790565 3 18411702110394749987 14848178 96 18411979178292630969 14849402 71 18409730630195859104 15198563 99 17474955801151386967 15400415 2 18410855507737922729 15439362 3 18411419536244476524 16988056 13 18048588223185944284 18681886 176 18268985389314370458 19301679 30 17398661312661988826 19319366 153 18271799103998866487 19427546 62 18409449185115335195 21033648 144 18040994046933594973 21133410 127 18113615698901420364 21344244 78 17763726711959566659 22033318 11 17051077117257408233 22311459 1 18267303123401126403 23559900 14 18267579113999966963 23845131 108 18408603694948957011 23929065 36 17693640924954281554 255183 451 17480863026610067999 283562 15 17470723772997355250 3178227 256 18265626398291815178 3380486 145 17543363003980414459 376196 1 18260264136081094227 4015057 19 17903641783508895251 44555599 121 18056482743335294977 474 4 18410857629155257241 550186 72 17256527946500938213 6058803 2 18058439904096298573 6677587 24 16166292610613611230 6695519 79 18268730436129530363 6697151 62 17540512645277129663 7808743 9 17977383064619650240 9777508 108 18124031492687696794 9849439 229 18268699683604975728 9981440 41 18337386144942578851 > 581.41 12.37 8.21 0.92 17.91 10.25 -0.07 -18.43 -1.45 -6.92 0.13 0.21 -0.77 -0.16 > 1274.177 > 319.2 > 2 5 10 $$$$