8723 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 3 4 4 5 5 5 6 6 6 4 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 2 3 4 5 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.1324 0.026 -1.4432 0.8117 0.7097 -2.2367 0.0444 -1.9347 -1.4897 0.8788 0.3417 0.753 1.7327 0.1657 -1.8954 -2.1577 -3.2952 2.0629 0.8539 -0.3606 -0.4242 0.7957 -1.6983 0.8335 -0.2327 -1.2765 -0.6059 0.6766 1.7619 -1.8844 -1.7194 -2.5278 1.689 1.0868 0.6776 0.9713 -0.1621 -0.2746 0.1859 0.3583 0.0305 -0.138 -1.3652 -0.2996 1.2666 1.4447 0.1542 1.1092 -0.3588 -0.4341 0.4519 -1.1998 0.0949 -1.1249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000221300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9005041463335317227 16714656 1 18120942968672463532 20096714 4 18413387656982064673 21040471 1 18339357582091530384 23552449 1 17475791434393927608 23552449 11 18044363933887305411 24536 1 18336251354590433369 29004967 10 18050285869080999915 5943 1 9394318547101459686 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 2.61 1.47 0.65 0.83 0.42 0.01 -0.91 -0.12 -0.59 0.03 0.02 0 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 201.534 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 15 11 5 2 6 7 8 3 13 10 12 16 4 14 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 18 0.4 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 donor 1 5 hydrophobe 1 6 hydrophobe 6 1 0 1 0 0 0 0 1 1