7282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 4 7 5 8 9 6 10 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 0.0001 1.2567 -1.2565 -0.0002 2.5655 -2.5656 0.0001 1.2152 1.2637 -1.2636 -1.215 -0.0004 0.8744 -0.8747 2.5663 3.4023 2.753 -3.4022 -2.7531 -2.5664 0.0504 -0.6976 -0.6976 1.5126 -0.0838 -0.084 0.038 -1.735 -0.7398 -0.7397 -1.735 1.5856 2.0507 2.0506 0.0474 -0.7397 0.8855 -0.74 0.8853 0.0473 0.2455 -0.2473 -0.2473 -0.2108 0.23 0.23 1.3433 0.1076 -1.3435 -1.3436 0.1075 -1.3035 0.1667 0.167 1.3166 -0.0319 -0.2405 -0.0319 -0.2406 1.3166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C7200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.5689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9439404626941083391 16714656 1 18412826858707038430 20096714 4 18195251237553861989 23552423 10 18043256730047065462 23552449 1 18264482884871725788 29004967 10 18334862722569769523 5460574 1 8358260341012732419 5943 1 11246165242289545169 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 3.34 1.16 0.67 0 0.46 0 -0.55 -0.37 0 0.12 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 209.738 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 7 2 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 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 3 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 0 0 0 0 0 0 0 1 1