145742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 17 8 4 7 16 5 8 9 6 10 11 7 12 13 14 15 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 8 9 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.1617 1.5688 -0.7807 0.0834 -0.7235 -1.9888 -1.6499 1.3289 0.3625 -0.9873 -0.1919 -2.2798 -2.8187 -1.1204 -2.5424 -0.2509 2.9837 -0.9509 1.2164 0.9314 -0.2476 -1.3171 -0.6106 0.8635 0.1149 -0.5522 -2.1429 -1.7411 -0.9157 -0.8485 1.1932 1.4831 1.8003 -0.7341 -0.1119 -0.4953 0.777 0.7251 -0.0031 -0.4752 -0.3933 -0.0235 1.7389 0.6671 -0.8624 -1.4848 0.2018 -1.2945 -0.2694 0.8023 -0.6014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002394E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.2424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.502 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18193557997957459956 137420 1 8921595011813361833 16714656 1 18411980295268301895 18185500 45 18338511928700687402 20096714 4 18186800253443141793 21040471 1 18268420257358618345 23552423 10 18408319990646790694 24536 1 18336539507951190946 29004967 10 14189569754067799747 369184 2 14764342687340111614 5084963 1 18409164385622551131 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.59 1.31 0.79 0.44 0.03 -0.08 0.1 0.55 -0.04 0.07 -0.08 -0.07 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 294.274 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.65 16 0.36 17 0.5 2 -0.57 3 -0.9 4 0.33 7 0.27 8 0.66 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 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 8 anion 5 3 4 5 6 7 rings 8 1 1 0 0 0 0 0 1 1