3767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 9 10 8 4 8 15 9 10 16 17 6 7 8 9 11 10 12 13 14 2 1 1 1 2 1 1 1 2 1 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 1.8074 2.1524 -2.8588 3.5276 -0.0944 -0.9469 -0.6225 1.3432 -2.3089 -1.999 -0.5765 -0.0141 -3.0163 -2.4617 1.7814 3.8546 3.889 -1.451 0.751 0.2716 0.6185 -0.1299 -1.2013 1.1419 -0.3392 -0.95 1.2884 -2.2084 2.0119 -1.7512 2.2585 1.6434 0.849 1.349 0.4097 -0.2342 -0.0594 -0.2224 0.0425 -0.2006 0.2345 0.0968 -0.2412 0.1743 -0.3596 0.454 -0.4283 0.3239 -0.543 -1.1598 0.3893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EB700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.1081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 26.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18412262869529787020 12932764 1 17561073722257152675 14325111 11 18411138000262173024 14390081 3 18341611533689313584 15775835 57 18410017597913651217 16945 1 18340198691375527153 20871998 184 18059297681352273607 21040471 1 18198901414220697465 23552423 10 18263923250311258083 29004967 10 16081090359365120783 369184 2 15936404554819330705 5084963 1 18127684929276901275 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 184.98 4.33 1.44 0.62 2.29 0.07 -0.01 -0.6 0.34 -0.28 -0.06 0 0.02 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 383.804 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.16 11 0.15 12 0.15 13 0.15 14 0.15 15 0.37 16 0.36 17 0.36 2 -0.42 3 -0.62 4 -0.73 5 0.09 6 -0.15 7 -0.15 8 0.54 9 0.16 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 5 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 3 5 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 3