4644 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 10 11 4 8 13 9 14 10 11 15 8 11 8 9 10 12 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -0.3211 -2.9108 1.7703 2.6714 -1.6213 -0.6483 0.7039 0.5225 2.0382 -0.43 -1.7749 2.6252 1.9991 3.641 -2.4798 -2.6932 1.1329 1.5076 0.514 -0.7521 1.4661 -0.5661 0.9178 -0.7042 -1.4756 0.6528 -1.6083 2.4903 0.623 -1.2962 -0.0091 0.0138 -0.0227 0.0207 -0.0023 -0.0055 0.005 -0.009 0.0098 -0.0039 0.0032 -0.0073 0.0444 -0.2424 -0.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000122400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14325111 11 18410855447449267553 16945 1 18122625221510355560 18185500 45 17259063420362068814 193761 8 17906171011659518913 20871998 184 18056486285669678014 21040471 1 18410856594152599684 23235685 24 18411695452662860132 23552423 10 18044374070247208292 23559900 14 18270975622194881932 241688 4 16825308810461060915 2748010 2 18410015441945310391 5084963 1 18130784508226620296 528886 8 18411132502746219337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 194.71 3.15 2.08 0.56 0.31 1.1 0 -1.21 0.02 0.2 -0.01 -0.01 0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 427.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 103.2 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 15 1 -0.57 10 0.62 11 0.84 12 0.15 13 0.4 14 0.4 15 0.37 2 -0.57 3 -0.45 4 -0.5 5 -0.49 6 -0.66 7 0.03 8 0.49 9 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 3 4 7 8 9 rings 6 5 6 7 8 10 11 rings 11 0 0 0 0 0 0 0 1 25