66988919 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 8 9 7 10 5 14 11 7 8 9 10 11 9 10 12 13 1 1 1 1 3 2 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 2.9344 -1.7904 2.8723 -3.4439 1.6072 -1.0132 1.3667 0.5376 0.0565 -0.7726 -2.3547 0.708 -0.1397 2.8281 -2.1081 1.9382 1.1572 -1.2024 0.6483 -0.3092 -0.7258 1.5435 -1.2044 1.0649 -0.8021 2.6168 -2.2751 2.1288 -0.0013 -0.001 -0.001 -0.0005 0.001 0.0005 0.0011 0.0004 0.0007 0.0002 -0.0001 -0.0002 0.0004 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE2B7700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.7646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14128692 85 18337959965658776606 14576447 43 17912912075001284503 161256 15 18411984667502811262 16945 1 18338516477123729860 193761 8 18338797806092735908 19973954 147 18338796719502829356 20201158 50 18261954179736479379 20588541 1 18191588755452354170 20645477 70 18410567410148092519 20871998 184 17985821545341729902 20871998 22 18270687454730838726 21040471 1 17906170655113949313 21501502 16 18338804420389734088 21501925 9 18338222800445897690 2334 1 18410573968156243756 23402655 69 18340188766544759823 23552423 10 18261397706730708510 23559900 14 17837489645139592622 241688 4 18263927644183842088 2748010 2 18338510846500713252 5084963 1 18272932691639005154 68250623 7 18338804411757640482 7364860 26 18342737438386839794 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 220.19 4.6 2.23 0.62 0.2 0.25 0 -2.47 0 0.3 0 0.12 -0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 443.722 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.08 10 0.19 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 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 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