10367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 11 16 12 17 11 12 6 7 8 11 9 12 10 13 10 14 15 1 1 1 1 2 2 2 1 1 1 2 1 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 -2.1397 2.1397 -3.5203 3.5203 0 -1.1488 1.1488 -1.2025 1.2026 0.0001 -2.3745 2.3742 -2.1424 2.1426 0.0002 -2.9739 2.974 1.9301 1.9301 0.1244 0.1246 0.5215 -0.1913 -0.1912 -1.5759 -1.5758 -2.2738 0.5887 0.5885 -2.1175 -2.1174 -3.3596 2.4465 2.4462 0.0004 -0.0022 0.0024 0.0058 -0.0026 -0.0004 -0.0035 0.0009 -0.0023 0 0.0005 0.0009 0.0026 -0.0018 0.0012 0.0015 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000287F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.9061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18411699842225003366 100427 49 16826437523513550727 13380535 76 18410572889935290855 14325111 11 18410573967976876193 15775835 57 18410859858174731360 16945 1 18410575084663325766 20871998 184 18054799643459689847 21028194 46 18335423469231328557 21040471 1 18410575093385135654 21524375 3 18410572885645338470 23235685 24 18410849962570022918 23402539 116 18270668857273923333 23402655 69 18197201565556305133 23526114 1 18123188996013257774 23552423 10 18194962929384540075 23559900 14 18272377503825630892 2748010 2 18051413169014980783 305870 269 18262514767315313674 5084963 1 18131350812549460832 528862 383 18261948531664652627 528886 8 18411132545775020074 6333449 129 18340204218919478159 7364860 26 18126003767287174063 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 218.5 4.44 2.11 0.58 0 0.39 0 -1.98 0.01 0 0 0 0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 463.933 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 120.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.65 10 -0.15 11 0.63 12 0.63 13 0.15 14 0.15 15 0.15 16 0.5 17 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.62 6 0.4 7 0.4 8 -0.15 9 -0.15 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 1 3 11 anion 3 2 4 12 anion 6 5 6 7 8 9 10 rings 12 0 0 0 0 0 0 0 1 1