9958 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 6 16 7 17 4 5 9 6 10 8 11 7 8 12 13 14 15 1 1 1 1 2 1 1 1 1 2 1 2 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 -1.6605 -2.4977 1.5535 0.6118 1.1331 -0.7502 -1.1706 -0.2289 3.0095 0.9338 1.8569 -0.5427 3.2074 3.3702 3.5895 -2.5521 -2.5994 1.814 -0.8362 0.0722 1.1013 -1.2578 0.8004 -0.5295 -1.5587 0.3943 2.1399 -2.0684 -2.5991 1.326 0.5014 -0.3922 1.4243 -1.8034 0.0008 -0.0002 -0.0002 -0.0005 0.0002 -0.0007 -0.0001 0.0003 0.0003 0.0013 0.0024 0.0011 -0.5408 1.0281 -0.4945 0.0011 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000026E600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.0218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.227 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17751649749291194788 14325111 11 18410855439244246944 15310529 11 14548752702392338018 16714656 1 18339364179245790510 16945 1 18338797917798776390 18185500 45 18122624121956731214 21040471 1 18266741268632580548 23402655 69 18268129999944239589 23552423 10 18189058607672638182 2748010 2 18267024964070453678 29004967 10 18262524804674990043 5084963 1 18202005455773344962 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.48 3.13 1.68 0.6 1.01 0.09 0 0.25 0 -0.53 0 0.05 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 361.67 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.7 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 16 0.45 17 0.45 2 -0.53 3 -0.14 4 -0.15 5 -0.15 6 0.08 7 0.08 8 -0.15 9 0.14 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 donor 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 18