54581984 -OEChem-04252406323D 37 40 0 0 0 0 0 0 0999 V2000 2.1525 -2.7132 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 1.1706 1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1974 1.0833 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 -1.1871 -0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 1.5781 -0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 -0.7553 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.3987 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 1.0016 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.5910 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 0.7721 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -0.9616 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -0.1664 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -1.5021 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.4634 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 1.7872 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 1.2140 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.4290 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 2.3838 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -2.6754 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 2.6752 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -3.4211 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 1.9121 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9731 -0.1221 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 -1.1182 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -2.0458 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 2.8715 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 1.9043 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.6079 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 2.7957 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 -1.7727 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2516 -2.9931 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 3.3557 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -4.4195 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 1.7889 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0625 -0.5926 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0752 -1.6968 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0179 -1.7938 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 54581984 > 0.8 > 1 6 12 9 2 7 4 10 5 3 8 11 > 34 1 -0.28 10 0.36 11 -0.15 12 0.12 13 0.09 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 -0.01 23 0.57 24 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.62 6 -0.55 7 0.31 8 0.31 9 0.36 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 13 17 19 21 rings 5 2 14 18 20 22 rings 6 4 5 7 8 9 10 rings 6 7 8 11 12 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0340DAE000000001 > 58.7636 > 50.799 > 10050765 1 18338798897199571613 10411042 1 18121780522425893130 10595046 47 18341894121763920493 10835480 77 18335695045247854325 10906281 52 17969515959647879169 1100329 8 17837776621188635864 11405975 8 18268432334938945945 11408170 132 18261390006630113085 11475781 23 17241303808756803557 11963148 33 18192424388817468907 12107183 9 17909838630790177681 12236239 1 18060422422197700891 12403259 226 18190738622669110508 12403259 415 18041275466366011013 12730499 353 18338805618543133112 12788726 201 17274834536484461937 13009979 54 17701543905112493344 13073987 5 18413112762829025753 13140716 1 18197780994534395353 13533116 47 18343301466097412739 138480 1 18266178332254930262 13955234 65 18413105082752287064 14170010 4 18413387623339777098 14461889 52 18189898789380947203 14739800 52 17489577978919677120 14790565 3 17833274494502705156 15081414 286 18334859433110676357 15196674 1 18411700968170943029 15536298 74 18413671296843838612 15927050 60 18268992158362300422 17492 89 18339077073503865691 17844677 252 18338804416606534665 1813 80 17240202127664341973 18335252 98 18263929994396356579 19427546 62 18191870235077427444 20157964 124 18409164428973098781 20554085 129 17845082047785772144 20645477 70 18408884018668443959 20691752 17 17677060040098811512 21033648 29 17313381193893222287 21049683 271 18335427812493129326 21065198 48 18201444658115789697 21130935 74 18412550912514326747 21267235 1 18341057310972606087 21279426 13 18335697179782946141 21421861 104 18261098665348482674 21792934 111 18340480068248836121 221490 88 18336273357576301378 22149856 69 18264509394142613251 22182313 1 17968643939579050045 22224240 67 18270110365940173520 23081809 10 17918273148190904439 23366157 5 18187086122867624558 23557571 272 17385719184238586661 23559900 14 18409164389812231378 239999 70 18342179938430912878 25147074 1 18130239150665322833 255183 451 18199475376687076886 3004659 81 18335139761219803075 312423 11 18201166451049956929 335352 9 18410578414312435452 33824 294 18410009953272524658 3411729 13 18409726288152546104 3421961 26 18338233765428754482 34934 24 18272086162232699543 350125 39 18339364058818102620 3545911 37 18410575119070588981 4073 2 18188777266309445043 4093350 32 17346606257266903150 42630746 31 18412262856892752958 4340502 62 18338796818134057402 465052 167 18271529697775529559 474 4 18335140942467775720 5104073 3 18341620278896694329 59755656 215 18409735079787252676 6025842 7 18411420630827855102 70251023 43 18265056833893468722 7364860 26 18413388714203324510 8272917 22 18410293635941475380 9709674 26 18334860523636236771 > 461.36 13.4 3.33 0.73 22.92 1.4 0.01 0.41 0.23 -6.13 -0.01 -0.52 -0.11 0.08 > 1040.145 > 243.5 > 2 5 10 $$$$