70627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 5 10 6 15 8 16 7 6 9 7 8 10 11 12 13 14 1 1 1 1 1 1 2 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 14 15 16 -0.6789 -1.3801 2.8097 1.3542 -1.3677 -0.7499 0.7365 1.4361 -2.8534 0.6934 -3.1824 -3.4268 -3.1193 1.0956 -2.3387 3.0891 1.6439 -1.9795 0.5429 -1.8585 0.4382 -0.7561 -0.7996 0.5058 0.6481 1.615 1.0504 -0.2588 1.3713 2.6185 -1.8509 1.4748 0.0051 0.0096 -0.0018 -0.0051 0.0034 -0.0001 -0.0028 -0.0002 -0.0116 0.0036 0.952 -0.2146 -0.7904 0.0056 0.0763 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000113E300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.0037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16945 1 18410856559650605409 18185500 45 18410854386386337820 193761 8 17546164563633233861 21040471 1 18410575076136616737 23235685 24 18410568487598918317 23402655 69 18195790896564958117 23552423 10 18116995687790568420 241688 4 17833833763695092456 2748010 2 18122624126199054965 29004967 10 18261401017939633753 5084963 1 17842004573940350970 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 182.32 3.09 1.94 0.58 0.37 0.51 0 -0.5 -0.01 -0.04 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 378.26 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.15 10 -0.07 14 0.15 15 0.45 16 0.45 2 -0.53 3 -0.53 4 -0.57 5 -0.06 6 0.09 7 0.54 8 0.09 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 6 1 5 6 7 8 10 rings 10 0 0 0 0 0 0 0 1 12