8397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 12 13 10 12 9 11 14 8 12 15 9 13 10 11 11 17 18 9 10 13 16 2 2 1 1 1 1 1 1 1 2 1 2 1 1 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 18 -0.7283 3.7453 -1.3362 1.4684 1.0362 -2.2292 -3.6175 0.1989 -0.0173 -0.95 -2.385 2.5715 2.243 -1.4945 1.5898 3.1094 -4.4692 -3.7148 -2.6054 -0.4575 1.318 -0.9397 1.8013 -0.8678 1.0299 -0.4292 0.9041 -1.397 0.4299 -0.1237 1.3371 2.3196 -1.948 2.0173 0.4794 2.0393 0.0007 -0.0007 0.0003 -0.0002 0.0002 -0.0004 -0.0004 0.0001 0.0003 0 -0.0002 0 0.0003 0.0001 -0.0005 0.0003 -0.0008 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.8538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338797805960704710 13380535 21 18193850446755200036 13380535 76 18413388717807617727 14325111 11 18410856589836767237 14911166 2 18411703153813359908 14993402 34 18409448055248526308 15775835 57 18259988145386931212 16945 1 18410573989583633444 193761 8 18050567648915803973 19973954 147 18193839477292395660 20201158 50 18343866589151434878 20511035 2 18128251384050327612 20588541 1 18340491075637799910 20645476 183 17823438109098935150 20871998 184 18128824233792934351 21040471 1 18338516442753513445 21501502 16 18266458896076231444 23235685 24 18340762659136087657 2334 1 18122626312352940452 23402539 116 18272076167653923764 23402655 69 18196074561943250205 23463225 33 18263078825692148154 23552423 10 18044656644550975876 23559900 14 18342460344820064124 25 1 18118391853110458629 2748010 2 18194401314717386100 5084963 1 18202561769844122873 528886 8 18411132507067482449 53812653 166 18340764862364555512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 230.89 4.68 1.97 0.57 0.53 0.64 0 -0.77 0 -0.4 0 0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 505.04 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 122.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.57 10 0.77 11 0.55 12 0.63 13 0.39 14 0.4 15 0.37 16 0.06 17 0.4 18 0.4 2 -0.57 3 -0.55 4 -0.54 5 -0.62 6 -0.66 7 -0.85 8 0.12 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 6 3 6 8 9 10 11 rings 6 4 5 8 9 12 13 rings 13 0 0 0 0 0 0 0 1 15