70726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 8 7 8 15 5 6 9 10 7 11 12 8 13 14 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.305 2.3047 -0.0001 0.0002 -1.2404 1.2407 -1.2516 1.2515 0.0003 0.0001 -1.2944 -2.1348 2.135 1.2949 -0.0002 -1.0404 -1.0407 -1.0087 1.7255 1.0883 1.0881 -0.406 -0.4061 2.8031 1.5877 1.2754 1.5149 1.5145 1.2753 -2.0168 0.0345 0.0345 0.0624 0.3654 -0.2334 -0.2333 -0.015 -0.0151 0.1695 1.4539 -1.3117 0.2334 0.2336 -1.3116 0.1924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001144600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.1035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18050291362386083540 18185500 45 18263082106772641274 21040471 1 16969704975302922821 23552423 10 18260271819682368046 29004967 10 18191308380055687313 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.5 1.68 0.62 0 0.46 0 -0.99 0.06 0 -0.09 0 0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 295.77 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.57 15 0.37 2 -0.57 3 -0.49 5 0.06 6 0.06 7 0.57 8 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 2