133605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 3 19 20 3 4 12 13 6 14 5 8 7 9 7 15 16 10 17 11 18 11 21 22 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 3 1 2 6 14 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 3.5036 1.1139 2.2032 -0.2778 -0.4672 1.9286 0.6927 -1.3897 -1.7643 -2.678 -2.8649 1.2847 1.174 2.2312 2.7618 0.5294 -1.2586 -1.9316 4.2469 3.6476 -3.5369 -3.8695 -0.6986 -1.2108 -0.2764 -0.6404 0.7539 1.1741 1.6471 -1.4901 1.2778 -0.9588 0.4223 -1.3976 -2.1805 -0.3821 1.8723 2.7029 -2.5691 2.3523 -0.2033 -1.6882 -1.6222 0.8338 0.1402 0.1791 -0.3857 0.0468 0.0631 -0.0824 0.1322 -0.0056 0.0187 -0.0597 -0.0468 1.2488 -0.3316 -1.4781 -0.0808 0.3192 0.0016 0.0309 -0.3516 -0.0582 -0.1039 -0.0843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000209E500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.9339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.32 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18408321068873187717 12032990 46 18411145726961267950 12897270 3 18409729590460183175 14128692 85 18412828014079608292 14325111 11 18410293639777798941 15775835 57 18260554381064239077 16945 1 18411140207975486045 17844478 74 18040727995316332169 193761 8 17834396005084294218 19973954 147 18337956812836185717 20201158 50 18413388713449242990 21040471 1 18338234980666985937 21501502 16 18339365282899476253 23402655 69 18196073462421059957 23463225 33 18335983078069484690 23552423 10 18189335834625668501 23559900 14 18270117908451052974 2748010 2 18266740375189582365 369184 2 18342176699893156945 5084963 1 18343302591141525857 528886 8 18411413973554433315 63268167 104 18411423950631788097 7364860 26 18198906001394008328 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 4.35 1.72 0.63 0.87 0.17 -0.01 -0.66 -0.11 -0.07 0.05 0.01 0 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 474.017 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.7 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 19 1 -0.99 10 -0.15 11 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.36 2 0.14 20 0.36 21 0.15 22 0.15 3 0.41 4 -0.14 5 0.03 6 -0.29 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 6 2 3 4 5 6 7 rings 6 4 5 8 9 10 11 rings 11 1 0 1 0 0 0 0 1 1