59893628 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 6 13 1 1 2 3 3 3 4 4 4 5 5 6 12 6 4 5 7 9 10 11 6 8 1 1 2 1 2 1 1 1 1 1 1 3 4 7 5 8 6 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.0045 1.3675 -1.3803 -2.7808 -0.3005 1.0895 -1.2644 -0.4222 -3.3111 -2.8182 -3.3115 2.9228 0.9556 -1.2284 -0.3346 0.1864 0.4589 -0.0379 -1.415 1.5386 -0.173 1.2804 -0.1728 0.6106 0.0001 0.0001 -0.0001 0.0002 -0.0002 -0.0001 -0.0002 -0.0001 0.8873 0.0003 -0.8868 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0391E77C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 6.3887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 20.354 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9294992570794332227 14390081 3 18273212040686103465 20096714 4 18342176721262595816 21040471 1 18338516464238827974 23552449 11 18188196603198550010 24536 1 18337659845922890497 29004967 10 18187089463793141745 5460574 1 9223236247569691585 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 111.74 3.34 0.97 0.58 1.53 0.11 0 -0.3 0 -0.47 0 0.06 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 203.584 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 71.4 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 12 0.5 2 -0.57 3 -0.29 4 0.14 5 -0.14 6 0.71 7 0.15 8 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 4 hydrophobe 3 1 2 6 anion 6 0 0 0 1 1 0 1 1 1