69070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -1 2 -1 6 1 7 1 1 2 3 4 5 5 5 6 7 8 8 9 10 11 11 12 12 13 6 7 6 7 8 17 18 9 10 9 10 11 12 13 14 13 15 16 1 1 2 2 1 1 1 1 1 2 1 1 2 2 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 -3.514 3.5139 -2.459 2.4593 0 -2.4565 2.4563 -0.0002 -1.2081 1.208 -1.2079 1.208 0.0001 -2.1264 2.1267 0.0002 -0.8607 0.8608 0.2339 0.234 -1.6913 -1.6913 -1.8684 -0.4382 -0.4382 -0.4518 0.2459 0.2456 1.6408 1.6406 2.3382 2.222 2.2217 3.4244 -2.3943 -2.3941 0.0017 0.002 0 0.0008 -0.0018 0.0006 0.0004 -0.0009 -0.0003 -0.0012 0 -0.001 -0.0003 0.0006 -0.001 0 0.0003 -0.0029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010DCE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.2316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410575084731683175 12032990 46 18410581686028092195 12423570 1 15972408849108095021 14128692 85 18339645636826484109 16945 1 18410575084663273797 193761 8 17617940231843944519 20201158 50 18408884048743732003 20871998 184 18129377116347853372 20871998 22 18342469122572856142 21040471 1 17834396000884610245 2334 1 17978511158673746209 23402539 116 18341037576103945502 23463225 33 18409450254229473276 23552423 10 18262801911754337069 23559900 14 18197492936290373214 241688 4 18410011000843962848 2748010 2 18266456701289946869 5084963 1 18273778245981830241 528886 8 18411695491475555195 63268167 104 18339929332591469793 7364860 26 18054226802127955464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 229.11 4.27 2.19 0.56 0 0.35 0 -1.26 0 0 0 0 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 488.477 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 127.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.52 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.4 2 -0.52 3 -0.52 4 -0.52 5 -0.9 6 0.91 7 0.91 8 0.1 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1