23436906 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 7 4 9 4 5 6 11 7 12 13 14 15 16 17 8 10 18 10 19 20 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 -0.1179 -0.1294 1.7222 0.2463 2.4039 2.4045 -0.641 -2.0015 -1.4599 -2.4271 1.9652 2.3024 3.4729 1.9599 2.3029 1.9609 3.4735 -2.7415 -1.7396 -3.4824 2.6297 -1.3721 0.1591 -0.0734 -0.4035 -0.4025 0.9909 0.7038 -1.6121 -0.62 1.225 -1.4928 -0.1647 0.0251 -1.4918 0.0269 -0.1639 1.4998 -2.6604 -0.8674 -0.0004 0.0002 -0.0001 0.0002 -1.2605 1.2604 0.0001 0 0.0001 0 -0.0006 -1.321 -1.2631 -2.1658 1.3218 2.1656 1.2623 -0.0001 0.0002 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01659E6A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18342448279096419275 12423570 1 11607108281181314420 12524768 44 18271525402585985476 12716758 59 18053950554400321862 15310529 11 16805045124809676223 161256 15 17759817226752406503 16945 1 18410575054825148165 18185500 45 18261388979035318762 20645464 45 17917418822554332738 20645477 70 17691966386042164095 20711985 344 18268721519144283492 21040471 1 17978228257762800416 22802520 49 17985288303729556758 23211744 25 17465403188542340556 23552423 10 17828764280825541685 241688 4 18341058444891055361 2748010 2 18339639052852654917 29004967 10 16630526236939395442 369184 2 18336531776946832738 5084963 1 18058174929487211724 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 202.68 3.36 2.01 0.94 0.73 1.3 0 -0.94 0 -0.69 0 0.78 -0.12 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 403.227 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.18 10 -0.15 18 0.15 19 0.15 2 -0.62 20 0.15 3 0.14 4 0.17 7 0.18 8 -0.15 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 3 3 5 6 hydrophobe 6 2 4 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 2