763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 8 15 8 6 7 7 11 12 7 13 14 8 9 10 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.845 2.0511 -0.5155 -2.7823 -2.2141 0.5147 -1.7516 1.8525 0.4442 0.4508 -2.5999 -3.752 -3.2084 -1.5875 3.7335 0.8519 -1.2806 -0.4236 -0.9325 1.2748 0.6071 -0.0223 -0.0749 1.2342 1.2137 -1.9302 -0.6357 1.4754 2.0717 0.4362 0.0118 -0.0014 -0.0062 0.0081 0.0013 -0.0139 0.0006 -0.0003 0.8815 -0.9238 0.009 0.0144 0.0067 -0.0048 0.02 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.3901 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17489581285785641293 14325111 11 18410855455854306501 14390081 3 18341891909138682664 15310529 11 18343017804697524687 21040471 1 18410575128013756462 23552423 10 18261115127662624578 29004967 10 18334017206939405960 3248919 1 17385448729952284322 5460574 1 9295296035934968164 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 137.95 4.34 1.16 0.55 0.03 0.01 0 0.06 0.02 0.08 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 259.66 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 84.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 9 6 3 5 8 2 4 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.65 11 0.4 12 0.4 13 0.4 14 0.4 15 0.5 2 -0.57 3 -0.7 4 -0.85 5 -0.85 6 0.31 7 0.55 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 3 1 2 8 anion 4 3 4 5 7 cation 8 0 0 0 0 0 0 0 1 2