66990339 -OEChem-04232408593D 42 44 0 0 0 0 0 0 0999 V2000 5.2330 0.6548 -1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 1.0048 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -1.3049 1.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -1.5202 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -1.5376 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 0.0356 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 1.1659 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 0.1649 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.4014 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 -0.4169 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 1.1013 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -0.0335 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -2.6083 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -0.9652 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -0.9006 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -1.4895 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 0.7396 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -2.5930 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 2.3164 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 0.2134 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 1.9353 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4063 2.6299 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9438 1.8091 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -2.5140 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -0.7932 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 0.4241 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 1.8804 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 -2.1265 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -3.4736 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -1.7942 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -1.6847 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -1.5151 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -3.4404 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 2.8851 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 1.9646 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3833 3.0125 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8093 -0.6472 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 1.1136 -2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4667 0.1982 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 2.2789 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 3.6065 0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 1.8957 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 18 2 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 66990339 > 0.8 > 1 61 37 7 98 84 95 87 93 104 99 64 15 55 47 3 66 75 94 83 13 101 19 33 74 16 34 85 82 21 46 32 81 103 41 92 52 68 100 10 40 70 90 63 76 65 59 108 56 8 28 89 97 12 91 14 31 57 71 60 80 43 4 48 5 73 22 51 88 6 9 79 45 86 62 30 23 102 78 67 54 72 26 35 11 49 77 69 17 39 38 50 96 42 18 27 44 20 105 24 2 107 36 106 58 25 53 29 > 34 1 -0.28 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.01 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 5 0.44 6 0.09 7 -0.14 8 -0.14 9 0.05 > 5 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 5 1 17 21 22 23 rings 6 4 9 10 13 16 18 rings 6 6 7 8 11 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03FE310300000001 > 52.5372 > 30.447 > 10319926 262 12829483697778981809 10498660 4 18338525226388746114 10595046 47 18343299250115866503 10692045 39 15936955363317042536 10693767 8 17630903603713508086 10928967 22 12391516334588296708 11128504 68 18412260602145906707 11211813 74 18114733825808155837 11545043 162 11455901234442697883 11961588 58 18336258033064547523 12633257 1 15213306360541154878 12670546 177 18343864398580944219 12730499 353 18337402586109386858 12788726 201 17059783200248637865 13103583 49 10809609399131651686 13551218 46 9511461126131791409 13673619 4 11167950160362105874 13685833 64 12175623996626799812 13690498 29 17630879611741212895 13911852 28 9583255911052649752 13955234 65 17532650127188552635 14123256 34 11527957780571967364 14251732 14 17274819186297433287 14251764 30 13039194718449008596 14420673 8 9078574618994273905 14528608 73 18343018908578128652 14681490 219 18413107243074201721 14931854 50 18059870484462026340 15003188 100 18339645654544586020 15183329 4 18131630063472109985 15188451 53 7925623385362146105 15475509 84 12468625132711114662 15840311 113 18191033296882610221 16120349 189 18193555804147634644 17959699 21 18410012100534704729 1813 80 12679461984673248442 18222031 100 13398622836338787987 193927 3 13326853335785523267 19784866 34 17967812730511071155 1979834 28 13262668219517641248 20567600 254 18040433313162134000 21033648 29 16660369172908437058 21521239 73 17489317373948439726 21637258 2 13398639329356050116 21792934 111 11026069120538755503 22393880 68 17774716566833296664 23016692 55 15410896266832784843 23522609 53 17560256747365116369 23559900 14 17702092574242256243 25122255 55 12750939075711849437 2748736 6 18113897208268659492 2767999 5 17894907455704709700 2838139 119 18336827584825612856 3004659 81 17916300541698453150 3117164 225 10665227055563119441 312425 54 8502368945251864237 312425 83 18199190577204711991 3472631 163 17821728381407562388 34797466 226 18342459214742667967 393628 179 18269264846036760224 393628 194 18188218713817797796 44317340 157 18340215094040350987 46194498 28 18198911309730766278 465052 167 11743835910664740017 474 4 18259989300996839046 543368 44 18335136501835549749 56633871 153 11170177787857795544 6327066 14 18265052625696112340 633830 44 18263362504156153235 67856867 119 18339916031241537954 7918774 8 13470408902370156965 7970288 3 12607410987610323412 960060 61 17775277236417696043 > 456.61 16.32 2.74 1.39 8.08 0.02 -0.08 11.54 7.35 -3.2 0.06 0.46 -0.32 -0.66 > 994.351 > 250.4 > 2 5 10 $$$$