20112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 3 17 6 4 5 8 6 9 10 11 12 13 7 14 15 16 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.321 1.3167 -1.2559 -0.0192 -2.5352 1.2769 2.5377 -1.1828 0.0463 -0.0825 -3.4105 -2.5347 -2.6602 2.651 3.4028 2.49 -2.1022 -1.1629 -1.1603 -0.0309 0.8027 0.7787 0.0146 0.758 -0.4043 1.6702 1.1528 0.1673 1.6596 1.1057 1.6247 0.1017 1.0776 -1.6828 -0.5755 0.4304 0.2904 -0.048 0.1241 0.0687 -0.2901 1.3183 0.6174 -1.0853 0.3687 0.7731 -0.914 0.3657 -0.1605 -1.334 -0.3205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004E9000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.3448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 16558743559315307232 14390081 3 18342457066626296320 16714656 1 18343871017093944405 18185500 45 18410852187373631746 20096714 4 18410295813031049368 21040471 1 18343299236750936065 23552423 10 18335421235948795326 24536 1 17458343060913138121 29004967 10 17385731282950202464 5460574 1 9799691489224514953 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 3.48 1.16 0.67 0.03 0.2 0.01 -0.84 0.11 -0.01 0.04 -0.02 0.04 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 238.23 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 2012.02.08 2 16 12 7 1 6 14 10 15 13 5 11 8 9 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 17 0.4 2 -0.57 3 0.28 4 0.06 6 0.45 7 0.06 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 2 acceptor 7 1 0 1 0 0 0 0 1 3