44142540 -OEChem-04242409593D 47 50 0 0 0 0 0 0 0999 V2000 3.1413 -4.7932 -1.2261 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -1.6499 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 0.2704 -0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -0.1005 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0472 2.7451 -0.9963 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 0.5763 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.7082 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 1.5491 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 1.7950 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -0.4955 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4275 1.4345 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -0.2636 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 2.0115 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -0.5994 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 2.5999 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 0.3635 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 -1.4650 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 1.4715 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 2.7601 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -1.6914 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 -2.3631 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 1.6799 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 2.9687 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8201 2.4286 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 -2.8160 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -3.4877 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -3.7142 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -2.8266 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3392 0.9039 0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -1.2645 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 2.1810 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 3.3826 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.8941 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 3.1877 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -1.0194 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 -2.2098 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 1.2609 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 3.5514 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 2.5913 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 -2.9932 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 -4.1871 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -3.5694 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -3.2381 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -2.6106 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3738 0.7354 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 1.9822 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 0.4740 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 16 1 0 0 0 0 3 29 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 15 32 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 25 1 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 44142540 > 0.8 > 1 2 9 10 3 4 5 6 7 8 > 38 1 -0.19 10 -0.15 11 -0.15 12 0.4 14 0.08 15 0.16 16 0.08 17 0.09 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.62 7 0.09 9 0.31 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 18 19 22 23 24 rings 6 17 20 21 25 26 27 rings 6 5 6 7 8 9 15 rings 6 6 8 10 11 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18FCC00000001 > 120.3945 > 40.63 > 10190108 129 17979643656168320735 10369192 42 18114464582006767236 10906281 52 17895205453695187489 1100329 8 17691124833885886337 11421498 54 17845390984107653025 11488393 25 18410864235258486130 11513181 2 18343300405573775047 11578080 2 16372670866032231222 11963148 33 17898002688348772235 12293681 25 17678483989298058155 12422481 6 18264185020420730736 12592029 89 18410855490683654032 12788726 201 16967456989762977594 12839892 36 18264754631615181312 13149001 5 17612010595821946220 13257819 37 18044114551465309244 133893 2 18192453904100914512 13533116 47 18342175536685221529 13540713 4 18042392535752131933 140371 6 17695909930027288973 14790565 3 18046069529804626589 14863182 85 18117571823077349887 14955137 171 18270952459061526162 15081414 286 18260833687763629485 15219462 58 17846773005873364497 15664445 248 17895206509914479205 16112460 7 18125449601365365025 17909252 39 18338244760576524826 1813 80 18053947246975167939 19591789 44 18266176317466875556 20028762 73 17908145721790290167 20197701 30 18198623439784770984 20567600 347 18261956357537963082 20600515 1 17326865419496597496 20691752 17 16661213507491762213 20775438 99 17903034973138379807 20905425 154 18187919552354859968 21033648 29 17984131836441080184 21133410 32 16522500259183679298 22182313 1 18041576796886684819 22956985 138 18114169814475611906 23557571 272 17690829070175006490 23559900 14 18193829358328633171 23566358 2 18114453466731384669 238918 7 18195255644375313858 255183 313 17979329161588183032 3298306 158 18410293644573698908 3383291 50 18343306981764231782 38695281 34 18270398420490016926 4280585 95 17974563603194188202 44802255 64 17901690464145026084 59755656 215 18333449841591228124 70251023 43 18120379761363980635 81228 2 17045978621361214072 9709674 26 18337103450395485591 > 566.94 9.89 5.07 1.37 11.78 5.17 0.19 -2.52 0.27 -6.35 -1.06 -0.74 0.24 1.53 > 1265.61 > 304.4 > 2 5 10 $$$$