5321950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 3 4 6 5 7 8 9 10 11 12 13 14 2 2 1 1 1 1 1 1 1 1 1 1 1 2 4 6 3 5 7 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.3584 0.0182 1.1478 -0.1087 2.5539 -1.2529 1.0794 -0.6585 0.8534 -0.6551 3.0779 3.0793 2.629 -1.1507 0.1675 -0.0802 0.6476 -1.5708 0.1392 0.6967 1.7347 -1.9037 -2.0872 -1.9042 0.5085 0.5131 -0.9496 1.7952 0.0002 0.0002 0 -0.0001 0.0001 -0.0003 -0.0003 -0.8869 -0.0023 0.8885 -0.8872 0.8846 0.0031 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005134DE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.9111 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 16714656 1 18335140907749217916 20096714 4 18409729577522670072 21040471 1 18410573993920733796 29004967 10 9799686025888912572 5460574 1 9295290542861889024 5943 1 11268927748630128231 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 2.93 1.2 0.6 0.51 0.56 0 -0.62 0 -0.12 0 0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 212.145 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 76 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.57 14 0.06 2 -0.12 3 -0.29 4 0.14 5 0.14 6 0.5 7 0.15 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 4 hydrophobe 1 5 hydrophobe 6 0 0 0 1 1 0 0 1 1