7965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 2 19 20 3 4 8 5 9 10 6 11 12 7 13 14 7 15 16 17 18 1 1 1 1 1 1 1 1 1 1 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 14 15 16 17 18 19 20 -2.4333 -1.0404 -0.3342 -0.3341 1.1459 1.1457 1.8504 -1.0286 -0.4238 -0.8125 -0.8126 -0.4233 1.6359 1.2433 1.2428 1.6358 2.8897 1.8799 -2.9135 -2.9135 0 -0.0001 1.2642 -1.2641 1.2626 -1.2626 -0.0001 -0.0002 1.3391 2.1578 -2.1578 -1.3385 2.1457 1.3369 -1.3366 -2.1458 -0.0001 -0.0002 -0.8163 0.8162 0.1136 -0.3293 0.1728 0.1731 -0.206 -0.2063 0.2819 -1.4266 1.2647 -0.2469 -0.2461 1.2652 0.2194 -1.296 -1.2964 0.2188 -0.0654 1.3785 -0.263 -0.2632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F1D00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -4.823 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 16714656 1 18410859862859971956 18185500 45 18341607118315097327 20096714 4 18338515364706055734 21040471 1 18194682794078838700 23552423 10 17829340090017035974 29004967 10 18335423443519443321 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 139.08 2.35 1.55 0.66 0.78 0 0.01 0 -0.1 -0.33 0.01 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 263.365 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 85.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.99 19 0.36 2 0.27 20 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1