2723650 1 2 3 4 5 6 7 8 9 10 11 12 16 7 7 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 4 6 11 5 6 12 5 7 8 9 10 2 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 2.3894 -0.0835 -0.0837 -1.4776 -1.4776 0.7329 -1.9903 -1.9172 -1.9908 -1.9168 0.2614 0.2613 0.0001 -1.128 1.1279 -0.7615 0.7615 0 -1.2045 -1.1476 1.2044 1.1476 -2.0825 2.0824 0.0003 0.0142 -0.0146 -0.0212 0.0215 -0.0002 0.8369 -0.9454 -0.8364 0.946 0.0223 -0.0224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00298F4200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.5716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9222967966373785638 16714656 1 18410578383361479636 20096714 4 18338235942750099328 21015797 1 9294127263875560459 21040471 1 18266741268495456481 23552423 10 18260553290517358550 29004967 10 18337397148527458306 5460574 1 9223235147952523298 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.36 2.65 1.15 0.6 1.37 0 0 0 0 -0.33 0 0.04 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 218.785 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 76.2 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 8 1 -0.38 11 0.37 12 0.37 2 -0.73 3 -0.73 4 0.3 5 0.3 6 0.5 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 4 1 1 acceptor 1 2 donor 1 3 donor 5 2 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 2