12444278 1 2 3 4 5 6 7 8 9 10 11 12 16 7 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 3 3 4 5 6 6 7 4 6 5 7 4 5 8 9 10 7 11 12 1 1 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 1.4152 -1.5659 0.5507 1.5352 -0.7975 0.0267 -1.1646 0.7285 2.5069 -1.2038 0.1384 -1.9622 0.9778 -0.2134 -1.4575 -0.5572 -1.253 1.5583 0.9451 -2.4186 -0.8103 -2.1646 2.5079 1.4438 -0.57 -0.2886 0.3146 0.2163 -0.2706 0.2774 0.321 0.7852 0.6293 -0.7423 0.7917 0.8663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BDE27600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 17258790217661240358 18185500 45 18410288073547415726 20096714 4 18337677420855284118 21040471 1 18410575131939556080 29004967 10 17461739306397441312 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 142.93 1.9 1.83 0.74 0.16 0.05 0.02 -0.06 0.31 -0.01 -0.26 0.08 -0.01 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 274.171 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.8 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 12 1 -0.2 10 0.06 11 0.15 12 0.15 2 -0.62 3 -0.14 4 -0.05 5 0.38 6 -0.05 7 0.02 8 0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 7 1 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1