980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 2 -1 4 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 10 8 15 4 4 5 6 7 9 11 10 12 9 10 13 14 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.4465 -2.733 -2.7318 -2.1244 -0.7044 -0.0066 -0.0074 2.0854 1.3882 1.3875 -0.5164 -0.5175 1.9204 1.9254 3.7616 -0.0002 1.0973 -1.0979 0 0.0007 1.2084 -1.2076 -0.0003 1.2079 -1.2082 2.1685 -2.1675 2.1554 -2.1524 0.92 0.0003 0.0007 -0.0003 0.0002 -0.0005 -0.0005 -0.0001 0.0002 -0.0002 0.0002 -0.0006 0.0002 -0.0004 0.0005 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411127065317538274 12032990 46 18411990160808421158 12897270 3 18411135822729474381 14325111 11 18410856581341576804 16945 1 18410573985278045188 193761 8 17545882625116235042 21040471 1 18338517572451121156 23235685 24 18410288108144563392 23402655 69 18268695127287999701 23552423 10 18261396624071902311 2748010 2 18122345950015417620 29004967 10 18408889520537199122 5084963 1 18271247230428517593 528886 8 18411131407524199641 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 183.21 4.08 1.43 0.58 0.38 0 0 0 0 0.14 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 384.783 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.3 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 15 1 -0.53 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 2 -0.52 3 -0.52 4 0.91 5 0.13 6 -0.15 7 -0.15 8 0.08 9 -0.15 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 5 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 4