44464338 -OEChem-04252409143D 48 50 0 0 0 0 0 0 0999 V2000 -8.6813 1.7506 0.5559 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 2.3046 0.1526 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8299 1.3395 -1.4145 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 -1.6649 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -0.9034 -1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1555 0.0964 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 -0.9169 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.4810 -0.1619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -1.1023 0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6609 2.7130 1.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 -1.5965 -1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 -2.6682 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 -0.2426 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -2.2089 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 0.1561 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3911 -0.7775 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -1.1362 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 0.5310 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 0.8462 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 1.4906 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 -0.7976 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 2.0938 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 -0.8116 1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -0.4831 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 2.9835 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2018 -0.5113 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 -0.1829 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 -0.1969 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5553 1.3766 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -1.9106 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -2.8978 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -3.5969 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 0.5437 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -0.3134 -2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -2.0906 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.9663 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 1.0948 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 0.3302 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -1.5864 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -1.3224 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 0.1276 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7707 1.3026 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 2.3614 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -1.0547 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -0.4531 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5355 3.9695 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -0.5233 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 0.0536 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 39 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 20 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 M END > 44464338 > 1 > 1 47 12 50 70 27 24 53 75 38 44 77 68 28 49 60 48 26 58 29 69 33 6 18 67 64 61 52 43 57 54 79 4 56 51 55 42 76 17 63 34 15 73 7 13 19 74 45 72 66 36 41 21 35 9 5 46 65 3 59 62 31 16 40 78 8 20 30 11 25 71 23 10 32 22 14 2 39 37 > 37 1 -0.34 10 -0.62 11 0.3 14 0.3 15 0.3 16 0.54 17 0.69 18 0.09 19 -0.15 2 -0.34 20 0.16 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 0.08 29 1.3 3 -0.34 39 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.36 7 -0.66 8 -0.73 9 -0.55 > 9.2 > 9 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 6 10 18 19 20 22 25 rings 6 21 23 24 26 27 28 rings 6 7 11 12 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02A678D200000001 > 81.0387 > 45.725 > 10 15 17458623462881215374 10006869 2 18341608214513024044 10066227 49 10087649190597965333 10280341 67 17559100207415487112 10554248 39 17775001241919638646 10670039 82 15697731332295034187 10693767 8 11311514472017866196 10753850 27 10809335655417859502 11386260 185 14405178500229276074 11991303 11 15985099760139724244 125118 31 18408042896705494584 12522641 126 15984554295335508830 12522641 24 17968371244254419194 12539765 74 18130793334627819487 13668630 136 9727637198042616493 13685833 64 10881402032231306551 13782708 43 10231758881310445362 14251757 52 18411136961460583176 14251764 18 18113620101515833663 14347424 109 18187641371908177130 14428016 204 18410013260070483773 14537116 161 17418094334753102736 14565420 104 18187362121598354218 14840074 17 18202566211167464892 14931854 50 16487259863324075707 15131766 46 18270952574740741324 15183329 4 13398364472987584094 15326921 28 15359076194122504615 15350500 55 18408602573735606693 15352257 5 9367340444787755485 15461852 350 17846777438801736151 1577012 14 18273209828614415934 15840311 113 18408606968235873500 16989713 51 17345463977051867351 16994733 274 18409724092833518483 17134984 74 11095888164336484700 17899979 19 18272938245528052713 1818759 1 11602813584990649824 18335252 114 17775571940494954672 19301679 30 12540961963846830930 20105231 36 12967122836241869061 2026 5 10303548190211792196 20691028 202 18339922740170104596 21033648 29 18113344106864943819 21130935 74 18040718060572596491 21298829 104 18201444649468138073 21344244 181 9943810001980150572 21521239 73 11815902258352198918 23569943 247 9942988653539768836 23576562 1 17416673838654698237 312425 54 17095242544369775370 3178227 256 12324244961852194945 33532 11 8574708001355187761 3918712 181 18059005207402512672 397830 11 17968948611737644122 406291 66 8502389823341571280 4073 2 18260833717533125115 4169191 19 18343305847333768121 4258327 124 18060136561811799375 4340502 62 16877936175280763970 437795 160 17240771722707649859 4403749 210 18337112367207476507 444735 82 18334579035948937956 4625314 4 18412265021409382862 465052 167 11097856285296008834 49967989 163 15912180162624584173 504579 68 16056878022589723885 5080951 261 16878500267632936107 5104073 3 17168688757854597036 54039377 194 8286209357589031896 54583773 228 18272644697967504447 5470011 282 10952043459682650355 5718773 13 8935006966428866596 59682541 52 15338848551683738644 636775 72 18335421202792460621 999808 66 8574710213648694361 > 537.45 27.01 2.67 1.38 22.3 0.91 0 22.83 -2.52 -3.81 -0.03 0.07 -0.01 0.28 > 1145.79 > 296.5 > 2 5 10 $$$$