21613620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 6 5 14 10 6 8 10 7 9 7 11 9 12 13 1 1 1 3 2 1 1 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.4279 -3.3382 3.3377 0.7805 -1.9875 0.2388 -1.1452 -0.0617 -1.4458 2.1933 -1.5799 0.3424 -2.0969 -3.5383 2.6264 0.1246 -0.8213 -0.3904 -0.0433 0.895 1.0685 -1.5023 -1.3287 -0.6284 2.0656 -2.5121 -2.1987 1.0764 0.0027 0.0014 0.0008 -0.0015 0 -0.0028 -0.0021 0.0005 0.0013 -0.0002 -0.002 0.0019 0.0031 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0149CC3400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.4727 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 12423570 1 16188360118130450916 13380535 21 18120386607256987497 13380535 76 17977092784379064904 16945 1 18410855443085533603 193761 8 18050287269103045254 21040471 1 18050568735706092653 21501502 16 18196089073698219807 23402539 116 18200017435681907398 23402655 69 18050547566662033245 23552423 10 18191584366085299006 241688 4 17908150871249817018 2748010 2 18192714664054535527 5084963 1 18202279199698159561 528862 383 18263917911862003592 68250623 7 18124878112187997719 7364860 26 18270401736405333392 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 206.88 3.91 2.34 0.63 0.54 1 0 -0.12 0 -1.63 0 -0.07 0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 412.079 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.1 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 0.48 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.53 3 -0.56 4 0.07 5 0.08 6 0.08 7 -0.15 8 -0.15 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 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 3