5951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 13 7 14 7 5 11 12 6 7 8 9 10 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 8 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.9164 -0.9147 -1.6876 -0.1783 0.2499 1.5043 -0.89 0.4351 2.3293 1.3198 -0.3831 -1.0421 2.1022 -1.6432 1.0306 1.473 0.0439 -1.9614 -0.5719 -0.3229 0.3087 -0.3707 -0.9735 -0.4858 -2.1614 -2.1182 1.1706 2.0607 -0.2064 0.6928 -0.8956 0.3145 0.4674 -0.3653 -0.0075 1.5285 -0.0556 -1.4328 -0.6638 0.8321 0.7378 0.3991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000173F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 12485356495207036850 139733 1 18261115153558827558 18185500 45 17836357155712849555 20096714 4 18195819461474012680 21040471 1 18335140903522744364 23552449 1 17979076307930056396 24536 1 18340778112665698116 29004967 10 11815602104003645950 5943 1 11546198244563313227 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 121.47 1.98 1.53 0.79 0.38 0.42 0.04 -0.63 0.42 0.06 -0.29 -0.18 -0.03 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 224.017 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 76.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 8 7 4 5 3 6 2 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.68 11 0.36 12 0.36 13 0.4 14 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.33 6 0.28 7 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 7 anion 7 1 1 0 0 0 0 0 1 1