142558 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 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 42 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 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 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 0.0457 -0.0064 1.2747 0.1959 -1.505 2.6563 1.5173 1.1459 0.4 1.498 -0.9816 -1.5679 -2.6481 -2.0248 2.8793 3.4634 2.7817 1.7569 2.3707 0.6733 1.697 1.5843 0.1493 0.7497 -0.5243 1.1267 1.7101 1.3628 2.386 -1.8699 -1.2333 -0.7271 -1.4009 -2.5796 -0.914 -2.8867 -2.4194 -3.585 -2.3581 -1.2854 -2.9023 -0.2902 0.0384 0.0072 0.9825 -1.5991 0.6323 0.2457 2.1398 1.6387 -1.8547 -2.2307 -2.4984 2.1743 0.1126 0.2114 -0.1898 0.9736 -0.4597 1.7688 2.7617 2.8214 1.0564 2.6432 1.7132 -2.8787 -1.762 -1.1799 -1.8484 -3.3122 -2.1807 -2.3754 -2.3397 -3.5615 2.5414 2.5181 2.7206 -0.9427 0.3048 0.6457 -0.8265 0.3556 0.8049 0.8975 -1.7804 -0.3254 0.0969 0.0524 0.0536 0.0664 -0.9082 1.4868 1.5694 -0.5404 -0.3776 0.0319 -0.8804 1.455 -0.9096 0.2377 0.8865 -1.9113 -0.6069 -0.9989 2.2359 1.5148 1.8996 1.7565 2.1408 2.0221 -1.5432 -0.6822 0.0892 0.2402 -1.4308 -0.2771 -0.9862 0.2882 0.7025 -0.7764 -1.9334 -0.6712 1.4989 2.2434 1.7442 -2.0843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00022CDE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.2404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 18336815493880653974 11129358 1 8826074501000373579 12423570 1 14089431320245881157 12524768 44 16536228047938307659 144361 1 18188196727647060883 14614273 12 17396129609369887876 14817 1 9779149815819720867 15557651 10 17985859083281939753 15775835 57 18131070424368690369 15881359 60 17898566742260820443 16945 1 18411428305870869100 22802520 49 17839769267107401468 2334 1 17906732857779705134 23419403 2 16535190903836657170 23526114 1 18194961838030116116 23559900 14 18129677400036594228 241688 4 17905048058126387928 2748010 2 18121501254370451292 5084963 1 18273212031911565373 528862 383 18263916657478098731 54338 74 17474668832995594691 63268167 104 18200590276754944664 81228 2 17546165663118169906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.24 2.91 2.85 1.43 0.42 0.83 0.27 -0.81 -0.14 -0.48 -0.02 0.08 -0.03 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 529.011 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 2 0.28 42 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 4 3 6 7 8 hydrophobe 4 4 9 10 11 hydrophobe 4 5 12 13 14 hydrophobe 14 0 0 0 0 0 0 0 1 1