186 1 2 3 4 5 6 7 8 9 10 11 12 13 15 8 8 8 8 8 6 6 1 1 1 1 1 1 1 1 1 2 3 4 6 7 8 8 8 2 3 4 5 7 12 13 7 8 9 10 11 1 1 1 2 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 1.1642 -0.3176 1.3005 2.1538 1.4181 -1.5893 -1.4863 -2.6436 -2.5899 -3.5777 -2.6381 2.0775 3.1179 0.0067 0.6561 -0.6329 1.285 -0.9524 -1.2469 -0.032 0.9164 1.6056 0.3518 1.4655 -1.1961 1.1422 0.0783 0.0912 -1.4007 0.0399 1.2048 -0.0798 0.0117 0.0546 -0.7918 -0.015 0.9995 -1.6043 0.1512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -26.814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.409 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18341891930618936841 21040471 1 18340206272145726827 24536 1 17989487398644125833 29004967 10 17418102030658672586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 139.14 3.32 1.21 0.93 1.2 0.02 0.1 0.76 -0.07 -0.07 -0.05 -0.5 -0.26 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 246.128 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 91.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 1.51 12 0.5 13 0.5 2 -0.42 3 -0.77 4 -0.77 5 -0.7 6 -0.57 7 0.66 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 3 4 5 anion 8 0 0 0 0 0 0 0 1 1