6999784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 3 18 3 4 5 7 6 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 6 2 8 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.6561 -0.708 0.7164 -0.9555 -1.7629 1.0539 -0.8294 0.8489 -0.9557 -0.2011 -1.9328 -1.5863 -2.7632 -1.7728 0.3781 2.0724 1.0523 1.4639 0.7631 0.2855 -0.3081 1.1913 -0.8284 -1.1034 0.8995 -0.9497 0.6339 1.9815 1.6794 -1.513 -0.4001 -1.4107 -1.9487 -1.5013 -0.4741 1.2405 -0.5009 -0.3829 -0.3945 0.8249 -0.4087 0.8622 -1.2848 -1.2733 1.7669 0.8927 0.7374 -1.2448 -0.537 0.5177 1.014 0.7815 1.7577 -1.326 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006ACEE800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.0874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 14065999254537516373 139733 1 10953725686829703567 16714656 1 17632026354406371925 20096714 4 18196671608739622500 21040471 1 17556866819171063041 23552333 60 18333443244763788203 24536 1 18059006160103698271 29004967 10 17385446552709807353 5943 1 12336275530283412259 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 2.02 1.28 0.96 0.03 0.08 -0.15 -0.22 0.07 0.18 -0.2 -0.12 0.02 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 204.75 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 18 0.4 3 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 3 2 4 5 hydrophobe 6 1 1 0 0 0 0 0 1 1