11083886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 6 6 6 6 1 1 1 1 1 10 3 11 3 1 1 2 3 3 4 4 4 5 5 6 6 7 8 3 14 9 5 6 7 8 9 7 10 8 11 12 13 1 1 3 2 1 2 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.2064 -3.5372 1.8455 -0.9442 1.1481 1.148 -0.2467 -0.2468 -2.3731 1.686 1.6795 -0.7761 -0.7765 3.5216 0 0 0.0001 0 -1.208 1.208 -1.2081 1.208 0 -2.152 2.1559 -2.1578 2.1577 0.9201 0.0012 0.0009 -0.0002 -0.0007 -0.0003 -0.0002 -0.0004 -0.0005 0.0003 0.0001 0.0002 -0.0002 -0.0003 0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A9206E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.5517 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 10219947 1 18410294709213820299 11062470 55 16877944931853754365 14325111 11 18410575136503457761 16945 1 18410573989499165958 193761 8 17618221706778398692 21040471 1 18194683897848478020 23235685 24 18410569604437816000 23402655 69 18267568127996136397 23552423 10 18045508508269778758 2748010 2 18122347049358220836 29004967 10 18334299751278551329 5084963 1 18343865515209209233 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 174.37 4.08 1.29 0.6 1.69 0 0 0 0 -0.31 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 365.155 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 96.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.56 3 0.08 4 0.07 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 1 2 acceptor 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 2 1 2