3727 1 2 3 4 5 6 7 8 9 53 8 7 6 6 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 8 9 5 6 7 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 2.2658 -1.1311 -1.1582 0.6503 -0.6269 0.6534 0.6885 -2.0152 -0.7202 0.0024 -1.1353 1.1639 0.0307 -0.0616 0.9429 -0.8186 1.2307 2.0391 0.4781 0.2389 0.2509 -0.8841 -0.0838 -1.4898 -1.574 0.79 -0.0178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E8F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.3287 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 139733 1 15482669104581030134 20096714 4 12751255713105406498 21040471 1 18194132814842333340 24536 1 18339346522872542004 5943 1 11139386114765487741 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 103.98 2.67 1.04 0.88 1.55 0.02 -0.11 0.04 0.56 -0.4 0.14 0.22 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 166.717 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 75.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 3 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.19 2 -0.57 3 -0.8 4 0.25 5 0.57 8 0.37 9 0.37 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 hydrophobe 1 2 acceptor 1 3 donor 5 0 0 0 0 0 0 0 1 2