12236140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 3 4 6 5 7 8 9 10 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 3 6 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.1057 -0.3803 0.7592 -0.4146 2.1413 -0.31 0.7043 0.6482 0.4747 -1.2827 -0.4741 2.9135 2.3135 2.2707 0.7406 -0.0941 0.7108 -1.5222 0.1648 -0.0886 1.7487 0.7511 -2.0816 -2.0656 -1.5494 0.8455 -0.8115 0.067 -0.0441 0.3712 -0.2555 -0.1547 0.0832 1.4637 0.097 -1.3465 0.1515 0.2357 -1.2487 -0.2899 -0.3789 1.1656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BAB56C00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.4181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 16.168 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8788682850850353922 16714656 1 18334860514961919012 20096714 4 18334859428398496529 21040471 1 18411139129838493928 24536 1 17025150993212904256 29004967 10 9367336042198065069 5460574 1 9727633903602493729 5943 1 17262943219039562751 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 108.84 2.75 1.31 0.69 0.05 0.57 0 -0.92 -0.01 -0.22 0.1 -0.05 -0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 171.447 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 2 1 -0.23 2 0.23 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 hydrophobe 1 5 hydrophobe 3 1 2 4 hydrophobe 5 1 1 0 0 0 0 0 1 1