371 1 2 3 4 5 6 7 8 9 10 8 8 8 8 6 6 6 6 1 1 1 1 2 2 3 4 5 6 7 5 9 6 10 5 6 7 8 8 1 1 1 1 2 2 1 1 3 2 5 10 1 2 3 4 5 6 7 8 9 10 -2.6141 2.5885 -2.6485 2.6642 -2.0366 2.0402 -0.5971 0.6034 -3.5935 3.5689 -1.0426 1.049 0.987 -0.9839 0.0446 -0.0483 0.0103 -0.016 -0.9881 1.0156 -0.5458 -0.5485 0.5037 0.4986 0.0238 0.023 0.0227 0.0225 -0.5294 -0.542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000017300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 3.1995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.557 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 15791734113260567688 12932764 1 18410015433249991084 14325111 11 18410575093253033002 14390081 3 18341333387286039504 23552423 10 18338519642404188614 29004967 10 16153429441259522948 3248919 1 18411694387510879799 5460574 1 9223235143362150411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 4.76 1 0.68 0.02 0 0.01 -0.02 0.02 0 0.03 0 0 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 273.721 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 84.1 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 10 1 -0.65 10 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.83 6 0.83 7 -0.1 8 -0.1 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 5 anion 3 2 4 6 anion 8 0 0 0 0 0 0 0 1 1