10788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 9 6 8 8 5 6 7 5 8 9 10 11 12 13 14 15 16 17 18 19 1 1 2 1 1 1 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 16 17 18 19 0.2672 2.9559 -1.5982 0.6895 -0.747 -1.3672 -3.0064 1.2937 1.5125 -0.9829 -0.9054 -2.0795 -1.4996 -3.1918 -3.6505 -3.3203 1.4424 2.5639 1.1077 1.8979 0.7329 -0.0221 -0.8126 -1.052 1.2352 -0.409 0.4576 -2.0281 -2.0151 -1.1606 1.9947 1.1379 -1.3445 0.3488 -0.5429 -2.4702 -1.8742 -2.734 0.0279 -0.2003 -0.3289 0.0471 0.2622 0.3677 -0.2182 -0.0227 0.0652 -0.207 1.3432 0.0259 1.4525 -0.7577 -0.6783 0.8235 1.0642 -0.173 -0.6672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A2400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.7814 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 12897270 3 18411418431577609685 16945 1 18410855498862144697 18185500 45 18412543193402527773 19021347 11 18408884048954806534 193761 8 18050285869086170536 20201158 50 18335136531320007003 21040471 1 17689996056255399073 23235685 24 18335978769821706368 23402655 69 18267848542184366845 23552423 10 18191026707447339698 241688 4 18120936100988193448 2748010 2 18266177227673037701 29004967 10 18335144202031299601 5084963 1 18058735843584099208 66348 1 18410856607048090136 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 182.95 3.78 2.02 0.66 0.38 0.23 0 -0.01 -0.44 -0.62 0.13 0.01 -0.04 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 329.17 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 3 1 5 7 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.37 2 -0.38 3 -0.81 4 -0.66 5 0.57 6 0.5 7 0.27 8 0.58 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 cation 6 1 3 4 5 6 8 rings 9 0 0 0 0 0 0 0 1 1