7456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 11 11 11 10 11 9 19 10 5 6 10 7 12 8 13 9 14 9 15 16 17 18 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -2.4002 3.8165 -2.3204 -0.3041 0.5334 0.2429 1.9181 1.6277 2.4654 -1.7479 -3.8313 0.1278 -0.3698 2.56 2.0486 -4.2008 -4.1933 -4.195 4.2399 -0.8394 -0.3105 1.4612 0.1886 1.3039 -1.0946 1.1361 -1.2625 -0.147 0.3633 -0.7992 2.3123 -1.9917 2.0131 -2.2643 -1.828 -0.2939 -0.2941 0.5652 -0.0001 -0.0014 0.0001 0.0006 0.0001 0.0009 -0.0003 0.0007 0.0001 0.0006 -0.0014 -0.0003 0.0013 -0.001 0.0007 -0.0019 -0.9017 0.8982 -0.0019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.8116 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411970360745104912 11062470 55 12757144688567038855 12032990 46 18341056237631435822 12897270 3 18408882958048716823 12932764 1 17203598285615475685 14325111 11 18410573989647086368 16945 1 18410575123349491558 20201158 50 18407760343723654219 21040471 1 18338516455954874464 21501925 9 18336816550737975626 23402655 69 18196357144805180421 23552423 10 18261396619782066821 2748010 2 18267866077538628462 5084963 1 18342459265585943072 528886 8 18339073792074810200 8809292 202 18115030826147220139 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 208.77 5.42 1.45 0.59 1.8 0.18 0 -1.06 0 0.05 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 435.192 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.43 10 0.63 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 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 2012.05.21 3 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 3