11040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 7 7 7 4 12 6 7 6 5 6 8 9 10 11 13 14 15 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 1 5 6 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.0391 1.2321 0.4992 -1.0838 -1.4765 0.2859 2.5823 -1.0899 -0.813 -2.5045 -1.4374 -2.0827 2.8701 2.6958 3.2326 0.8047 -0.6471 1.4307 -0.2272 -1.4028 0.3054 -0.2636 -0.4955 -2.2593 -1.7155 -1.1334 1.0057 0.5895 -0.0248 -1.1087 0.2028 0.2742 -0.4075 0.3943 -0.4832 0.0248 -0.0054 1.4551 -0.3285 -0.271 -1.5449 -0.7478 0.6163 -1.0671 0.2356 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002B2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.2223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.23 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9871751299444299690 16714656 1 18338239241290211966 18185500 45 18408882953527182002 20096714 4 18335709363887648905 21040471 1 18269839709558287137 23552423 10 18262799712667745510 24536 1 17678454392609562969 29004967 10 17822019691780266368 5460574 1 9655570803458450082 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 2.91 1.28 0.67 1.17 0.03 -0.01 -0.47 0.03 -0.4 -0.19 -0.05 -0.03 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 230.998 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 81.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 12 0.4 2 -0.43 3 -0.57 4 0.34 6 0.66 7 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 3 1 1 acceptor 1 1 donor 1 3 acceptor 7 1 0 1 0 0 0 0 1 1