16054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 9 10 9 17 4 8 12 4 5 6 7 8 11 9 13 10 14 15 10 16 1 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 17 -3.1658 2.0863 0.5009 0.7229 1.7777 -0.8261 -0.3203 2.7322 -1.8797 -1.6282 1.9778 2.5434 -1.0223 -0.1255 3.812 -2.4575 -3.1595 -0.681 0.8912 -0.6786 0.7003 -1.3069 -1.1519 1.6331 -0.316 -0.2304 1.1403 -2.3697 1.7925 -2.2206 2.7003 -0.3626 1.8438 -1.6536 -0.0005 -0.0002 0.0001 0 0.0002 0 -0.0001 -0.0001 0.0004 0.0003 0.0003 -0.0004 -0.0002 -0.0003 -0.0002 0.0002 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003EB600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.2846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411407427860796025 12423570 1 17682415649573800948 12897270 3 18410011022328965326 14325111 11 18410855434374357664 16945 1 18410575114764773252 18185500 45 18339641255938606774 193761 8 17690280409049881223 21040471 1 17906453221196885024 23402655 69 18195789801337592261 23552423 10 18188778236359928918 241688 4 18264209119028787888 2748010 2 18338796689269246925 29004967 10 18335706069478824026 369184 2 18410570647967143472 5084963 1 18343582910729829378 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.94 3.65 1.55 0.6 0.32 0.24 0 -0.7 0 0.12 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 431.702 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.1 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 16 1 -0.53 10 -0.15 11 0.15 12 0.27 13 0.15 14 0.15 15 0.15 16 0.15 17 0.45 2 0.03 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.3 9 0.08 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 5 1 1 donor 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 8