14284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 3 4 5 8 9 6 7 10 11 12 13 14 15 8 16 9 17 18 19 1 1 1 2 1 2 1 1 1 1 1 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 18 19 -1.705 2.4999 -0.2953 -2.4396 -2.4398 0.4035 0.4018 1.788 1.7864 -3.4758 -1.9956 -2.4681 -2.4735 -3.4741 -1.993 -0.0892 -0.092 2.3801 2.3771 -0.0015 0.0009 -0.0006 -1.1789 1.1798 -1.1834 1.1828 -1.1297 1.1307 -0.9294 -1.6305 -1.9242 1.915 0.9309 1.6434 -2.1315 2.1304 -2.0238 2.0255 -0.0035 0.0013 -0.0015 0.416 -0.4117 -0.2165 0.2149 -0.2055 0.2066 0.6705 1.3103 -0.3857 0.399 -0.6745 -1.2985 -0.401 0.3984 -0.3709 0.3731 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000037CC00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.0599 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18336822099582527507 12897270 3 18410572907309884277 14325111 11 18410855494593583592 16945 1 18412825789344499718 19973954 147 18409168822382101981 21040471 1 18268707384601974180 23402655 69 18198327491116965485 23552423 10 18260271836630154598 2748010 2 18412262835111974508 29004967 10 18341897380926770978 5084963 1 18269840963620133433 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 175.25 3.61 1.55 0.66 0.93 0 0 0 0 0.11 0 0.08 0 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 354.358 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.84 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 3 0.1 4 0.37 5 0.37 6 -0.15 7 -0.15 8 0.16 9 0.16 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 cation 1 2 acceptor 6 2 3 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1