10887863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 8 5 8 15 5 7 9 10 11 12 7 8 13 14 2 2 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 2.3447 -2.3466 -1.1964 1.2077 0.0289 -0.0185 1.2743 -1.294 2.1389 1.102 0.1461 -0.083 -0.0334 -0.0194 -2.0327 -1.0019 -0.9574 1.0191 1.07 1.7125 -1.0934 -0.3929 -0.356 1.5597 1.1402 1.6699 2.7587 -2.0492 -1.2831 1.5648 -0.0219 -0.2168 -0.0118 -0.3823 0.3207 0.3348 -0.0164 -0.0062 -0.0814 -1.4703 1.4093 0.021 -0.2004 1.4133 -0.1958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A622B700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.7413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18050573941169317788 18185500 45 18263363581712461170 21040471 1 17113537575968589137 23552423 10 18188780422688336070 241688 4 18337108973359697928 29004967 10 18338519767010630563 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.49 1.65 0.64 0.28 0.48 -0.01 -0.92 0.25 -0.19 -0.11 -0.02 0.04 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 295.262 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.5 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 9 1 -0.57 15 0.37 2 -0.57 3 -0.73 4 0.06 5 0.3 6 0.12 7 0.45 8 0.57 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 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 anion 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 8