24825425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 33 33 33 2 12 43 3 4 8 5 6 34 7 35 36 7 37 38 9 39 40 41 42 9 10 11 14 15 13 16 17 18 19 44 45 20 46 21 47 22 48 24 49 25 50 26 51 52 23 28 23 53 27 54 55 30 29 56 29 57 58 59 60 33 61 62 31 63 64 32 65 32 66 67 68 69 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 4 3 8 2 1 3 2 6 5 34 2 1 11 9 13 16 48 22 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 -2.5867 -1.7848 -2.0253 -2.2039 -2.1866 -0.8114 -2.9223 -0.311 0.2125 0.4113 1.5594 -3.8211 2.1089 1.4776 0.0312 2.2351 -3.9032 -4.9832 2.1706 2.1779 0.7159 3.6495 1.7915 -5.147 -6.2269 2.7504 4.6284 3.2538 -6.3088 2.492 3.9384 3.558 6.0599 -2.9402 -2.7936 -1.3088 -2.7499 -1.2162 -1.0525 -0.5137 -2.8768 -3.9767 -2.4932 1.5169 3.1215 1.7673 -0.7781 1.747 -3.0075 -4.9366 2.7958 1.1803 0.405 3.7102 3.9293 -5.211 -7.1317 3.766 2.1337 2.7933 4.3638 4.5665 3.5691 -7.2773 2.2122 4.7688 4.0914 6.1658 6.37 6.7424 -0.2159 -0.7575 -2.2828 -0.1716 -2.5468 -2.9668 -1.3074 -0.6657 -1.8721 0.6131 -2.1956 0.3813 -3.4703 0.7884 1.6491 -1.3875 1.754 -0.3892 -3.4058 2.005 2.8643 -1.551 3.0584 2.3559 0.2127 -4.6835 -0.7997 2.1988 1.5852 4.275 3.4141 4.4502 -0.9365 -2.6082 0.744 0.0676 -3.4638 -2.6294 -3.3111 -3.8346 -1.197 -1.348 -0.6973 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10290309 65 17695073588490300720 10305334 12 18048567578100884330 10439779 11 18339074878617029699 10930396 42 18268689673059023658 11049842 53 18044670921175970580 11456790 92 18044383712607271433 11578080 2 18267315394307132133 12107183 9 18192408944373256624 12160290 23 16895982140845024142 12422481 6 18125422345755599056 12549972 3 17968673644026381203 12788726 201 17616542756987070314 13140716 1 18264479749466069200 133893 2 18130802152110632043 13402501 40 18410014303779165884 13540713 4 18266470982251644687 14020679 6 17967800644193675282 14068700 675 17702946916172415896 14849402 71 18339086978162927361 14856354 85 16300341920520078128 15064986 96 18270958068183215936 15439362 3 18270681004038243124 15775530 1 18188504578682880219 17980427 26 18266436802949409079 18608769 82 18115043973785710131 20642791 35 18271804597093343844 20771845 165 18340205314179083996 21033648 29 17911505812050362257 22182313 1 18265066901708019887 23559900 14 18413388743714454653 244849 19 18186814577855621443 3493558 16 17485912056939521513 376196 1 17843110670122438816 5081480 168 17914368807216207284 508180 173 18127142874392323905 5265222 85 17547018889392320948 6086070 43 18411984632943152155 9896288 288 17829601017864480360 9981440 41 18193546990552431465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 674.14 11.07 5.94 1.86 10.96 1.16 -0.46 4.46 3.12 -7.67 -2.59 -1.54 -0.87 2.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1468.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 41 57 34 14 52 12 31 71 17 69 4 42 35 58 46 54 20 23 47 8 40 64 36 19 11 49 37 5 29 10 51 30 18 33 44 45 38 67 56 65 28 70 55 48 25 2 9 22 43 13 15 59 27 26 21 66 53 16 63 62 24 3 7 68 60 39 6 50 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.87 10 0.03 11 -0.14 12 0.1 13 0.14 14 -0.15 15 -0.15 16 -0.29 17 -0.15 18 -0.15 2 0.51 21 -0.15 22 0.14 24 -0.15 25 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 43 0.4 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 53 0.15 56 0.15 57 0.15 6 0.14 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 8 -0.17 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 cation 1 1 donor 1 26 hydrophobe 1 33 hydrophobe 5 2 3 4 5 7 rings 5 2 3 6 8 9 rings 6 10 14 15 20 21 23 rings 6 12 17 18 24 25 29 rings 6 20 23 28 30 31 32 rings 33 2 2 0 1 1 0 0 1 1