855 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 3 11 5 4 5 6 7 8 9 10 1 1 2 1 1 1 1 1 1 1 3 1 4 5 6 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -0.4664 1.7836 -0.5336 -1.6188 0.8352 -0.7593 -1.4066 -2.5872 -1.7009 0.9468 0.1403 -1.3421 0.0319 -0.0198 0.7352 0.5947 -0.0609 0.7656 0.2389 1.7658 1.6176 -1.8453 0.0753 0.2903 -0.4315 0.313 -0.2471 -1.5017 1.3878 0.192 -0.0459 -0.6468 -0.4946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000035700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9725710870645082223 16714656 1 18261404303789867436 20096714 4 18343022159736554825 21015797 1 10012824108660028613 21040471 1 18340212903264170957 29004967 10 15574716893532476444 5943 1 15115626009606715327 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 91.16 1.93 1.06 0.67 0.22 0.31 0.03 -0.44 -0.3 -0.2 -0.04 -0.03 -0.04 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 159.487 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 60.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.68 10 0.06 11 0.4 2 -0.57 3 0.34 5 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 1 2 acceptor 5 1 0 1 0 0 0 0 1 4