7477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 9 11 11 11 10 4 11 10 6 7 8 9 10 8 12 9 13 14 15 16 17 18 1 1 1 2 2 1 2 1 1 1 1 2 1 1 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 -3.5986 3.0723 -2.9328 1.724 -1.04 1.1968 0.869 -0.1851 -0.513 -2.4809 3.8882 1.8031 1.2744 -0.5693 -1.1363 3.7429 3.7408 4.9312 -1.1139 -0.4986 1.4263 -0.314 0.0648 0.9775 -1.4163 1.1669 -1.2268 0.2621 0.672 1.877 -2.4245 2.1836 -2.115 1.2649 1.2641 0.339 -0.0019 -0.0004 -0.0001 0.0008 0.0006 0.0006 0.0008 0.0006 0.0007 0.0002 -0.0019 0.0005 0.0007 0.0005 0.0007 0.9076 -0.9115 -0.0029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D3500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.2384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18333452032161296196 12032990 46 18412270531730564934 13380535 76 18409167740129640058 14325111 11 18410573972345716000 14993402 34 18260831531161753220 16945 1 18410574028117084771 193761 8 17546165199504385664 20201158 50 18407760343881877275 21040471 1 18410574010958243138 21293036 1 18411702114357336582 23235685 24 18410569578757715492 23402539 116 18342448270474901262 23402655 69 18268695123061578181 23463225 33 18334854974849733010 23552423 10 18261959518375527439 2748010 2 18411419518204251125 3312278 4 18341614780879748825 5084963 1 18343303703717332137 528886 8 18411131411829696953 53812653 166 18341890779525211344 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.51 5.82 1.49 0.6 0.68 0.02 0 -0.17 0.01 -0.46 0 -0.02 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 439.888 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.21 10 0.69 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 2 -0.36 3 -0.57 4 0.08 5 0.09 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 2 acceptor 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 1