54194818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 4 3 6 4 5 7 8 9 10 11 12 13 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 5 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1.8544 -0.8695 -0.0581 1.3206 0.0035 -2.2508 -0.4724 1.9964 1.2637 0.2914 -0.9685 0.7221 -2.8166 -2.4982 -2.556 -0.516 -0.6305 0.2752 -0.3438 1.603 -0.3879 0.4222 0.2936 -1.3314 1.4602 2.1055 2.2818 -1.1582 -0.4603 0.5838 0.5998 0.2528 -0.4913 -0.6416 0.2472 0.0331 -1.4966 -1.2186 -1.1086 1.2946 0.2526 -0.2232 0.5651 -1.0307 0.4296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033AF28200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.8689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9655577391917189607 20096714 4 17768258164507535293 23552449 11 18268422606684578259 29004967 10 18342460356581495603 5460574 1 10735884954087474767 5943 1 11767588866407213084 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 110.33 2.37 1.21 0.76 0.78 0.67 0.04 -0.81 -0.18 -0.07 -0.09 -0.17 -0.04 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 192.792 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 74.1 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2012.02.08 2 13 8 15 12 4 10 11 3 16 1 17 7 6 9 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.34 2 -0.56 3 0.28 4 0.34 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 2 acceptor 6 1 0 1 0 0 0 0 1 1