67861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 9 10 9 4 8 11 4 5 6 7 8 12 9 13 10 14 15 10 16 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -3.1453 2.0827 0.5 0.7195 1.7778 -0.8263 -0.3252 2.7306 -1.8814 -1.6323 2.5382 1.9798 -1.0351 -0.1324 3.8105 -2.4669 -0.6792 0.894 -0.6785 0.7007 -1.3047 -1.1541 1.6317 -0.3121 -0.2345 1.1367 1.796 -2.367 -2.22 2.6993 -0.3569 1.8329 0.0001 0 0 0 0.0002 -0.0003 -0.0001 0 0 0.0001 -0.0001 0.0002 -0.0004 -0.0001 0 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001091500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.2653 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411407427850246520 12423570 1 11749516971334076272 12897270 3 18409729547362797678 14325111 11 18410855434390181920 16945 1 18410574010968734180 18185500 45 18339641255949156278 193761 8 17690279305227442407 21040471 1 17906452126038240324 23402655 69 18195789801321793981 23552423 10 18188778236370478422 241688 4 18264209119039343888 2748010 2 18338796689274528172 29004967 10 18335706069489373530 369184 2 18410570647982967736 5084963 1 18343582910740372386 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 193.54 3.59 1.55 0.6 0.23 0.23 0 -0.64 0 0.14 0 -0.02 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 429.181 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.1 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 15 1 -0.19 10 -0.15 11 0.27 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 0.03 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.3 9 0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 1 2 donor 5 2 3 4 5 8 rings 6 3 4 6 7 9 10 rings 10 0 0 0 0 0 0 0 1 1