31414 -OEChem-05231316503D 46 53 0 0 0 0 0 0 0999 V2000 4.6606 -2.7326 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 2.7327 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -0.5865 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 0.5864 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -0.5125 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8149 0.5125 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -1.8383 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 1.8382 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 0.7444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -0.7444 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -1.7184 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 1.7183 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -1.8979 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 1.8979 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 0.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -3.0126 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 3.0126 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7074 -0.3811 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 0.3810 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -2.9572 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 2.9571 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 1.6899 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 2.0147 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 -2.0146 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -0.3644 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 0.3644 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0757 2.0357 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0757 -2.0355 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 0.8469 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 -0.8469 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -2.8857 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 2.8857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -3.9878 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 3.9877 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 -3.8892 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 3.8891 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 2.9800 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -2.9800 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6879 -1.2856 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 1.2856 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 2.9864 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 -2.9863 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8782 0.8634 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8781 -0.8633 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 25 2 0 0 0 0 16 20 1 0 0 0 0 16 26 2 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 30 1 0 0 0 0 26 40 1 0 0 0 0 27 31 1 0 0 0 0 27 41 1 0 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 31 2 0 0 0 0 29 43 1 0 0 0 0 30 32 2 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M END > 31414 > 0.6 > 1 > 36 1 -0.57 11 0.09 12 0.09 13 -0.15 14 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.4 24 0.4 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 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 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 > 0 > 10 1 1 acceptor 1 2 acceptor 6 15 19 25 27 29 31 rings 6 16 20 26 28 30 32 rings 6 3 4 5 8 9 14 rings 6 3 4 6 7 10 13 rings 6 3 5 7 11 17 21 rings 6 4 6 8 12 18 22 rings 6 5 9 11 15 19 23 rings 6 6 10 12 16 20 24 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00007AB600000001 > 120.5897 > 51.008 > 10 15 18336539530386552568 10050765 1 18266459802103230274 10835480 77 18335976468278762629 10906281 52 18263944239768512699 1100329 8 18194683902080057354 11135926 11 18410005525425071391 11136131 41 18261947450087729730 11488393 25 17273431473310724470 11578080 2 17024570215372477471 11963148 33 18336819896318130402 12166972 35 17822293513014856484 12838862 33 18339061787572879836 13140716 1 17762338415161901249 13402501 40 18410855485897965664 1361 2 18335140955384754952 13811026 1 18409161095566871590 14394314 77 18413113844744858649 1454969 45 18410855494524843151 14790565 3 18410578409363788196 14840074 17 17988920089631417063 15064986 96 17916885586103024399 15131766 46 15866337215253082316 15196674 1 18410855425768423424 15320467 1 18410574032396091398 15419008 145 18189321413127977752 15484559 13 16539035548006731181 15927050 60 17549261883746984932 16087824 20 18338516341020165789 17492 89 18267583503562486414 18608769 82 18340203097806465482 18681886 176 18338230582541691705 19591789 44 18411417302006407491 19611394 137 17970641898515474491 20028762 73 18272089413507670774 20721686 56 18408045112703047211 21057603 40 16845017801640380990 21197605 99 18340770433227762902 21236236 1 18411982460037470025 21267235 1 18411143553686431375 21279426 13 18338798896882385333 21792934 111 18339347591944898280 22149856 69 18342189842888754841 22311459 1 18338516451243065350 23522609 53 18124627325180748961 23559900 14 18411973646464320697 23569917 315 18411143524324345586 24771293 8 17985532593264780944 3004659 81 18259703415436998336 3178227 256 18265064685752718051 335352 9 18338797934809711031 338550 245 18335143120058484204 34797466 226 17703798037294049052 350125 39 18411418435946592313 392239 28 18338522928101240475 4073 2 18114187470421189490 4093350 32 17203337679911392830 4258327 124 16806465767554089270 4461854 278 17915191324162624231 46194498 28 17916876707936047694 484989 97 18412269407150714322 5104073 3 18410573942201779025 550186 72 18408322164196291621 5776283 40 18123476235881435648 59755656 215 18409731776609398222 6138700 20 18409730681255392691 > 646.81 15.53 3.59 0.61 0 0 0 0 -0.01 0 0 0 0 0 > 1552.203 > 318.4 > 2 5 10 $$$$