6905 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 35 35 35 6 6 6 6 6 6 1 2 3 4 5 6 7 7 8 9 10 11 7 8 9 10 11 12 8 9 10 11 12 12 1 1 1 1 1 1 2 1 1 2 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 3.0669 0.4275 2.639 -2.6392 -0.4272 -3.0667 1.2878 0.1797 1.108 -1.1082 -0.1798 -1.2878 -1.2771 -3.2939 2.0174 -2.0175 3.2938 1.2771 -0.536 -1.3832 0.8472 -0.8472 1.3832 0.536 0 0 0 0.0002 0.0002 -0.0003 -0.0001 0 0 0.0001 0.0001 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.2515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18194682570682426085 12423570 1 11371068290252811841 13140716 1 18410575076073144736 16945 1 18266459789213040646 193761 8 18410855498782867463 20588541 1 18194685869286063095 21501502 16 18410856598294495237 2334 1 18338517559344627719 23402539 116 17980745065648486382 23526114 1 18410574023811431615 23552423 10 18334575763141374286 23559900 14 18270966744323297110 241688 4 17185595715435364704 2748010 2 18410855498782867543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.61 4.21 4.21 0.68 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 502.606 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 -0.11 10 0.11 11 0.11 12 0.11 2 -0.11 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 0.11 8 0.11 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1