332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 7 7 8 9 9 10 10 10 11 11 4 10 6 19 5 7 9 5 6 12 8 8 13 14 11 15 16 17 18 20 21 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 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 20 21 -2.2429 -2.3871 1.301 -1.1086 0.1324 -1.181 1.2285 -0.0125 2.5952 -2.0817 3.7568 0.2463 2.1185 -0.0551 2.6101 -1.6298 -1.5387 -3.0842 -2.2424 4.6629 3.8319 -1.0307 1.7449 -0.1506 -0.2777 -0.9106 1.1151 1.2423 1.8752 -0.8104 -2.4475 -0.3501 -1.9899 1.8639 2.9611 -1.7801 -2.7873 -2.8072 -2.886 2.7067 -0.9381 0.5919 -0.0512 -0.0883 0.1186 -0.002 0.0677 -0.0208 0.0996 0.0299 0.1911 -0.0276 -0.317 0.0832 0.152 0.019 0.6842 0.9105 -0.9082 -0.073 -0.0917 -0.2118 -0.8484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000014C00000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18408036325225898182 12138202 97 18264203617154407463 12716758 59 18196656194386775302 13024252 1 16153721872655672728 13380535 76 18197774397385266999 14128692 85 18337677524177040460 161256 15 18124595537852562000 16945 1 18338510816430868704 193761 8 18266457787858981721 20588541 1 18198906911583774452 20645477 70 17616802675845312543 20871998 184 18273497874869918974 20871998 22 18196092363664527426 21040471 1 18122620557107547240 21501502 16 18338523052713664620 23235685 24 18196646294170848260 23552423 10 18188209913428722612 23559900 14 18270678650854678502 241688 4 18336825385253776929 2748010 2 18339913926316977484 6333449 129 18341046324646248616 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 4.29 2.22 0.62 2.9 0.09 0 1.53 0.34 -1.7 0.01 0.08 0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 444.524 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 6 4 3 1 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.28 11 -0.3 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 20 0.15 21 0.15 3 0.03 4 0.08 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 11 hydrophobe 1 2 donor 6 3 4 5 6 7 8 rings 11 0 0 0 0 0 0 0 1 3