55790199 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 16 9 8 8 8 7 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 18 18 20 20 20 22 22 23 23 24 25 25 26 26 27 28 28 30 30 30 21 24 27 15 19 29 30 10 12 15 19 21 43 21 22 10 11 31 32 33 34 12 13 14 16 35 17 36 18 17 19 37 20 38 39 40 41 42 23 24 25 26 44 27 45 28 46 29 29 47 48 49 50 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 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 1.7482 8.1742 -7.2009 -0.1361 8.4166 -6.3277 -0.0734 2.307 -5.1144 -6.5066 -4.2176 -4.945 -2.8308 -4.2935 -7.3474 -2.1682 -2.8949 -8.7434 -0.7143 -9.7588 1.3156 3.502 4.7642 3.4014 5.8793 4.8764 7.1068 6.1038 7.219 8.4586 -4.9614 -4.9626 -7.077 -7.0826 -2.3137 -4.8226 -2.3841 -8.889 -8.8733 -9.6717 -10.7726 -9.6463 -0.6314 4.1748 5.8284 4.0219 6.1204 9.4857 7.8147 8.2342 -2.9031 -0.8189 1.9284 1.3727 1.5689 -0.0487 -0.9681 -0.3847 -1.9768 -1.3893 -0.8829 0.2067 -0.8805 1.3271 0.8116 0.2421 1.3376 0.2836 0.2766 1.2872 -1.2456 -1.0767 -0.3973 -2.4492 -0.9468 0.8128 -0.2862 1.4736 0.9241 2.8019 -2.1799 -2.8954 -1.2932 -2.0156 -1.7376 2.1903 2.2138 0.1014 -0.6579 2.24 0.907 1.4872 -1.8113 -3.2042 -1.8784 1.2578 2.4085 3.1764 3.5582 2.6576 0.1898 1.1934 0.7507 -0.071 -0.1547 -0.1298 0.0804 0.0222 -0.9816 -0.7261 -0.5023 -0.0192 -0.5036 0.4758 0.2538 -0.0084 0.478 0.021 0.005 0.5078 0.0865 0.0563 0.0021 0.146 0.6347 -0.6823 0.5827 -0.7341 -0.1017 -0.8716 -2.046 -0.4064 -1.6566 -0.0361 -0.9214 0.8601 0.871 -1.0485 0.5639 -0.0258 0.3452 1.579 0.1782 0.1757 1.1921 -1.1869 -1.2837 -0.8102 -0.4099 -1.9339 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03534A7700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.3275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040437689322410490 10050765 1 18121497947171799708 10299344 5 18410854364911501314 10595046 47 18412261709909982442 10939801 23 18413107239163557231 11135926 11 18335973203998376047 11315181 36 18342177774484183737 11374522 155 18191306186003775676 11578821 258 18409446952202769085 11638347 137 16370722604653324082 12013929 94 18339927113159423347 12089408 11 18412260644910982975 12539765 74 18272657848730454414 12592606 108 9439405726558368668 14040222 383 18341327890329684059 14118638 360 15913340052507090330 14216079 64 9295294937262415824 14394314 77 18411422804461575941 1454969 45 18411416228570720758 14849402 71 18336548325894362660 15439362 3 18051971721513904344 15510794 2 16415479350463906814 1577012 14 18410571803877985126 15840311 113 18186523220707678076 16120349 18 18408321099434129517 16989713 51 17273967129369452615 16992610 120 18337403729582959798 1754911 235 18343585161625301060 19315958 150 18410860919791835023 20157964 124 18259983769833686610 21102433 48 11891339773131987041 22224240 67 18040152916175203242 23559900 14 18201709683446650657 23576562 1 16055732392183813953 24771293 8 18334296491720517340 28498 318 10663820767221857161 335352 9 18130782357814380285 34797466 226 17989492891838667638 397830 11 15430616072549545604 4017518 198 15698281127596903149 4073 2 18334298677690591867 4325135 7 18411418401502354094 45377200 153 15195272180240308367 5758199 1 18408040723578643362 6691757 9 17275389825023614503 9663363 56 16370723730894721269 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.41 31.15 2.43 0.84 5.2 0.42 -0.03 -16.36 1.19 -2.39 -0.18 -0.24 0 -2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.448 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.2 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 2 19 35 7 28 41 32 38 12 36 15 21 26 30 25 37 29 23 6 10 16 31 14 18 13 34 5 22 20 8 17 24 33 4 27 11 39 9 1 40 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.09 17 -0.15 18 0.06 19 0.54 2 -0.19 21 0.44 22 0.17 23 0.05 24 -0.11 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.08 3 -0.57 30 0.28 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.49 8 -0.57 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 21 22 24 rings 5 6 9 10 11 12 rings 6 11 12 13 14 16 17 rings 6 23 25 26 27 28 29 rings 30 0 0 0 0 0 0 0 1 3