1491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 10 6 15 9 16 11 17 11 6 7 11 8 10 12 9 13 10 14 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.664 -3.5225 2.5533 2.8311 0.6263 -0.0345 -0.1069 -1.4288 -2.1621 -1.5011 2.0811 0.3785 -1.9382 -2.0672 1.6181 -3.8101 3.5336 -2.1817 0.0846 1.4377 -0.6094 0.2073 -1.0158 1.3891 -1.0571 0.1248 1.3478 0.2727 2.356 -2.0135 2.2714 -2.0076 -0.8406 1.473 -0.1852 0.0045 -0.4746 0.4735 0.0308 -0.0835 0.137 -0.0918 0.0144 0.1288 0.0461 0.2409 -0.181 0.2144 -0.2168 -0.0815 -0.4607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000005D300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.8351 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335423478153605001 12897270 3 18410575067625816541 14325111 11 18410012156321852001 16945 1 18410578340306324567 193761 8 17763183540382854769 20645476 183 17823996712566435022 21040471 1 18340485672500265730 23235685 24 18410570699744257697 23402655 69 18197198267274837373 23463225 33 18335979783644887482 23552423 10 18265057924846589087 241688 4 17473267574161379778 2748010 2 18051691337172867589 369184 2 17240196646911473321 5084963 1 18201157663530876120 528886 8 18411696629578598073 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 202.9 3.95 1.71 0.62 0.36 0.35 0 -0.5 0.07 -0.29 -0.09 -0.07 -0.03 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 431.908 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 0.63 12 0.15 13 0.15 14 0.15 15 0.45 16 0.45 17 0.5 2 -0.53 3 -0.65 4 -0.57 5 0.09 6 0.08 7 -0.15 8 -0.15 9 0.08 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 6 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 11 anion 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 12