19038272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 9 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1 1 1 1 3 1 2 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 2.0414 1.2318 2.8284 -3.8841 1.4745 -1.3044 0.886 0.6737 -0.5035 -0.7159 -2.728 -0.9707 -1.3265 3.2397 2.8192 -2.5479 -0.3488 0.2831 -0.1873 0.0581 1.0774 -1.3293 1.2 -1.2067 0.1823 2.1831 -2.1064 0.5328 -0.0016 -0.0002 -0.0002 -0.0004 0.0009 0.0001 0.0015 -0.0003 0.0011 -0.0008 -0.0001 0.0011 -0.0015 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0122804000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.1321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18410009970062042885 11471102 20 18410288095328395877 13380535 21 18120947358129273848 13380535 76 18123746719218417428 13380536 305 18410862091816357140 14325111 11 18338797948122153217 14897335 6 18196366150612926397 16945 1 18410575063277945701 193761 8 17978228588749530338 20511035 2 18117005587684891430 20645477 70 18342454855461658367 21040471 1 18050286169728606496 21501502 16 18195520630449900438 21524375 3 18119802770788149281 2334 1 18050567640262403457 23552423 10 18412259562557884991 23559900 14 17911252929678801476 241688 4 17834116338262383328 2748010 2 18193002744532607396 528862 383 18262509407291268720 7364860 26 18413672413414198188 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.19 4.3 2.57 0.62 2.1 0.75 0 -2.92 0 -1.52 0 -0.09 -0.09 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 443.455 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.6 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 14 1 -0.08 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.19 3 -0.53 4 -0.56 5 0.08 6 0.07 7 0.08 8 0.19 9 -0.15 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 4 1 1 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 3