24860539 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 11 12 13 13 14 16 17 18 10 11 14 19 12 15 20 13 17 13 18 16 21 16 22 23 24 18 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 9 10 14 11 19 2 1 10 9 12 15 20 1 1 11 1 13 9 17 2 1 12 2 10 13 18 3 1 14 5 16 9 21 2 1 16 6 14 15 24 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 0.3156 1.2289 2.2801 -0.5119 -2.9142 -4.295 2.5748 3.1464 -0.6723 -0.4085 0.5112 0.8862 0.7631 -2.1204 -1.7173 -2.7747 1.7425 1.9654 -0.5786 -0.2115 -2.1971 -1.892 -1.7257 -2.9926 -2.4748 2.846 0.2491 0.7677 -2.2623 0.9358 -2.3139 0.9901 -0.6783 0.8397 -1.0189 1.1492 0.2889 -0.7437 1.5721 0.4758 -0.957 0.3344 -1.2574 0.9439 -0.712 2.3745 2.0421 0.2927 -1.3414 -0.1584 -2.2132 -2.3582 0.5687 -0.0577 1.0798 1.8096 0.5752 0.9048 -0.3929 0.0863 -1.2103 0.0796 0.6048 0.73 0.5039 0.7895 1.5064 1.9822 -1.0073 1.3307 -0.3805 1.7893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B577B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 85.6684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.205 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18272079509164860363 10948715 1 17346306141810465336 11578080 2 17896025564804855852 12011746 2 18270677541877286422 12326174 3 16226343598063494278 12423570 1 14024286381940306610 13134695 92 18189603969502757077 13140716 1 18272092690762552275 14142880 1 16766708564849073208 14181834 199 17897186640118767095 144361 1 18044405839698316815 14817 1 13649312775819623086 15852999 172 18340198614414450907 16945 1 18334013934005534433 17980427 23 18116142449593177221 1813 80 17023743395413188074 18186145 218 18201167546868179537 20511035 2 18272080621630039643 20559304 39 18261401065242068993 21524375 3 17766008576459933616 22344851 12 18189074065238486918 2334 1 18127136500903332865 23402539 116 18053646007059750609 23419403 2 17756400704759219214 23557571 272 17916590972140275531 23559900 14 18271537428895230740 2748010 2 18129675217280077603 74978 22 18410303510092465873 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.39 4.87 2.64 1.87 3.72 0.6 -1.07 -0.13 1.67 -0.4 0.12 -1.23 -0.15 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 766.921 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings 18 6 5 1 0 0 0 0 1 1