398 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 5 6 6 6 3 3 4 5 6 7 8 9 10 11 12 13 1 2 1 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 1.6465 0.9088 0.7396 -0.6545 -1.3158 -1.3246 -0.6221 -2.3372 -1.3787 -0.7683 -0.7853 -2.348 -1.383 -0.0346 0.0504 -0.0052 -0.0156 1.2668 -1.2619 -0.0496 1.3321 1.3295 2.1485 -2.1675 -1.3423 -1.2582 -0.8336 1.2409 0.0128 -0.4794 -0.0095 0.0687 -1.574 -0.4 1.083 -0.3619 -0.2317 -0.3136 1.1634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000018E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.4986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 11009159111732153287 139733 1 9654763775019775303 16714656 1 18337972133132067861 20096714 4 17823146639511650532 21015797 1 12319468709137176967 21040471 1 18194675969560499693 24536 1 18340192055450672836 29004967 10 17979651343636761515 5943 1 15248995704761610129 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 106.76 1.86 1.18 0.92 0.32 0.01 0.15 -0.01 -0.16 -0.77 0.03 0.32 0 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 190.932 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 70.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.52 2 -0.52 3 0.8 4 0.24 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 4 1 1 acceptor 1 1 anion 1 2 acceptor 3 4 5 6 hydrophobe 6 0 0 0 0 0 0 0 1 2