1001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 4 19 20 3 4 10 11 5 6 12 13 7 14 8 15 9 16 9 17 18 1 1 1 1 1 1 1 2 1 1 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 18 19 20 3.8236 1.5175 0.066 2.4073 -0.6165 -0.6088 -1.974 -1.9663 -2.6488 1.7462 1.7509 2.2014 2.1854 -0.1018 -0.088 -2.5054 -2.4916 -3.7056 4.052 4.3824 -0.0118 0.0087 0.0036 0.0095 1.2092 -1.2067 1.2046 -1.2114 -0.0058 0.8836 -0.8645 0.8974 -0.8662 2.1589 -2.1528 2.1432 -2.1538 -0.0095 0.8136 0.0493 -0.2192 0.6824 0.3386 -0.5686 0.1765 0.1797 -0.1444 -0.1414 -0.3035 1.3057 1.3064 -1.178 -1.1894 0.2958 0.3015 -0.2712 -0.2658 -0.5538 0.3334 -1.0692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.0034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18412259528008340082 12897270 3 18411699898175297814 13024252 1 17530969094194432075 14128692 85 18265616665842739253 14325111 11 18408885096974065672 16714656 1 18410573989715437297 16945 1 18410561895203569929 20201158 50 17917714586929396230 20645464 45 17844786218162772426 20653085 51 17968389965293583932 21040471 1 18267009562586697073 21293036 1 18408315601527434765 23235685 24 18410852123260508117 23552423 10 18189049961586583456 2748010 2 18049707818391460523 29004967 10 16343703244134441146 369184 2 18411418410107963426 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180.23 4.56 1.27 0.74 4.04 0 -0.02 0.01 0.87 -0.83 -0.01 0.13 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 363.129 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.99 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.36 2 0.14 20 0.36 3 -0.14 4 0.27 5 -0.15 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 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 6 3 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1