10547208 -OEChem-04172423023D 53 56 0 0 0 0 0 0 0999 V2000 -0.0199 -2.7619 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -0.1662 -1.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 0.3173 -1.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.4248 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 -0.5269 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 2.7526 -1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -1.4504 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -1.1127 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 -0.0398 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 3.2096 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 4.5755 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 -1.7907 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 -0.5435 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -2.4398 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -1.3225 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -0.3601 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 -1.5340 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -2.4686 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.0446 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 5.0516 0.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -1.8779 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 -0.5251 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 0.2097 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -1.4801 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 1.0069 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 1.1646 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 1.5624 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 -0.9194 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 1.1622 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1909 1.5185 -2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 2.6617 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 3.5171 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 0.5117 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 2.4902 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 3.2614 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 5.3136 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 4.5201 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 0.1815 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -3.1794 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 -1.5741 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 -3.2293 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 6.0286 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 4.3505 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 5.1502 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -2.6236 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 -0.0728 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -1.9174 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0528 1.3467 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 1.5979 3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 2.3070 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 -0.4679 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 -1.9526 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -0.9048 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 10547208 > 0.8 > 2 45 164 118 155 67 53 91 113 139 129 158 128 116 57 62 74 63 39 105 38 138 122 50 65 124 144 64 156 127 159 95 60 141 79 146 126 111 134 42 76 86 152 133 119 56 69 58 54 93 90 147 59 43 52 73 114 153 115 143 82 30 150 35 61 140 92 48 110 104 130 46 89 132 162 34 77 120 40 109 136 51 100 19 117 70 68 131 106 161 103 36 80 75 148 96 37 98 142 125 22 49 107 101 66 99 145 32 11 81 9 102 151 160 72 13 87 33 123 6 121 23 88 165 55 78 112 15 47 163 21 12 154 85 41 108 94 31 25 7 149 44 71 24 18 4 8 1 97 28 157 135 27 17 29 16 84 14 83 5 3 20 10 26 137 > 32 1 -0.57 12 0.57 13 -0.15 14 -0.15 15 0.09 17 -0.15 18 -0.15 2 -0.36 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 0.05 33 0.15 38 0.15 39 0.15 4 0.26 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.15 50 0.15 8 -0.09 9 -0.3 > 7 > 8 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 cation 5 3 5 7 8 9 rings 6 15 16 19 21 22 24 rings 6 16 19 23 25 26 27 rings 6 5 7 13 14 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A0F00800000002 > 80.0078 > 40.716 > 10006869 2 18120926210770436121 10498660 4 18335691690166109669 10670039 82 18186239515746025038 10764073 3 16399947391944805586 11007060 377 15720542969657884566 11595378 159 17458613540805479375 12236239 1 16226044526553713014 12403259 415 18412823612107563902 12596602 18 16443346524241268374 12788726 201 18040154011634047691 13726171 33 18260553333240938372 13782708 43 18270970145051938590 14081887 123 18187917370722281739 14363568 33 17977955905450218001 14713325 29 18266753401893943502 14955137 171 18192444176068664611 15131766 46 16772092873110957305 15961568 22 18191301796087840988 19319366 153 17045144091582844025 20511986 3 15720219725644561487 21033648 144 17774428503983500334 21033648 29 18271232889469412650 21033650 10 18046096816237818886 21133410 62 17622460341727717369 21133410 90 13973406773718876835 21792961 116 18129671803583353502 22122407 14 16772695311426500739 221357 26 18130785620781431684 22182313 1 18059562586682532608 22440779 20 17108819211203401019 23536364 44 17772765866376994812 23557571 272 18335143081018552791 23559900 14 18114458964041993191 23845131 108 17542230065307741489 3493558 16 18042980950840964700 46194498 28 18270972331706211548 469060 322 18040729047594278545 508706 21 18269829839813722544 5252454 2 17975977566225218733 57527573 199 17264365918614491808 6287921 2 17697029602326511089 7808743 9 18115028476620605388 9849439 229 17681815325026551877 > 559.51 10.49 4.54 1.9 4.24 7.71 0.38 -4.22 -1.59 -4.48 0.71 1.44 0.27 3.29 > 1229.007 > 305.1 > 2 5 10 $$$$