7492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 6 7 7 8 8 9 9 10 11 11 12 5 6 5 6 7 8 9 11 10 12 10 13 14 12 15 16 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -3.4227 3.4229 -3.423 3.423 -2.8146 2.8146 -1.3949 1.3949 -0.6977 0.6972 -0.6973 0.6976 -1.208 1.2074 -1.2077 1.208 1.0977 1.0977 -1.0975 -1.0975 0 0.0001 -0.0002 0.0001 1.2079 1.208 -1.2082 -1.2081 2.1677 2.1678 -2.1681 -2.168 0.0002 0.0003 -0.0001 0.0004 0.0001 0 0.0001 -0.0004 0 -0.0004 0 -0.0002 0 -0.0004 0.0001 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.5932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411139138428370087 11062470 55 18411138034653605377 11132069 177 18412537695817982808 12032990 46 18410580586516509891 14325111 11 18410856568229756640 14993402 34 18410856589704560916 16945 1 18410856559639789574 18186145 218 18186518778577194646 193761 8 17545883724279709726 20645476 183 17896339054504597118 23235685 24 18410851062081735140 23402539 116 18272359859129047814 23402655 69 18196919008400855733 23463225 33 18336544924131934386 23552423 10 18189053268996296510 2748010 2 18122343750733660214 528886 8 18411412895617881803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 213.52 5.52 1.46 0.57 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 450.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 120.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 0.13 8 0.13 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1