7505 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 3 4 8 5 9 6 10 7 11 7 12 13 3 2 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 3.1346 0.5437 -0.1538 -0.1537 -1.5487 -1.5486 -2.2461 1.9727 0.3755 0.3758 -2.092 -2.0917 -3.3322 0 0.0001 1.208 -1.2079 1.2079 -1.208 -0.0001 0 2.1579 -2.1577 2.1484 -2.1485 -0.0001 0.0001 -0.0002 0 0 0.0001 0.0001 0 -0.0001 0 0 0.0001 0.0001 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D5100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.4732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340758351299603920 14325111 11 18410855421816399456 16714656 1 18410856559666163359 20645464 45 17917416653796100538 20871998 184 18201162173099272823 21040471 1 18266459802208848737 23235685 24 18339357470559751561 23402655 69 18123732181672467221 23552423 10 18115869774972378660 29004967 10 16415484852285175422 369184 2 18412541011653996058 5084963 1 18272369793061433624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 159.66 3.37 1.36 0.61 2.31 0 0 0 0 -0.6 0 -0.03 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 331.648 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.56 10 0.15 11 0.15 12 0.15 13 0.15 2 0.07 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.48 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 6 2 3 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 1