68002704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 8 8 8 9 9 9 9 10 10 11 13 13 13 5 12 6 25 12 5 6 8 7 10 11 14 15 16 17 12 13 18 19 11 20 21 22 23 24 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 19 20 21 22 23 24 25 -1.0775 3.1733 -1.7768 1.0363 0.2014 2.3432 0.6736 0.53 -3.3987 2.8153 1.9807 -2.0255 -4.4754 0.0295 0.0462 -0.1906 1.3364 -3.3831 -3.6178 3.8312 2.3482 -4.5146 -5.4566 -4.2846 4.0357 -0.1842 1.5433 -0.165 0.7106 -0.3752 0.4953 -1.6764 2.1049 0.1206 -0.8059 -1.8916 -0.0891 0.2126 -2.5272 2.4523 2.1666 2.801 1.047 -0.7203 -0.9886 -2.9048 -0.7032 0.3628 1.0494 1.2005 0.9475 -0.4467 -1.2837 0.2534 0.5179 -0.1842 0.3448 0.4381 0.5087 -0.3572 -0.0925 -0.088 -0.558 0.5497 -0.4803 1.2606 0.6918 1.0921 1.1748 -0.6973 -0.2269 -1.1571 -0.0974 -1.2382 -0.7377 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040DA39000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.1961 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 10980938 120 18412544297303990465 11031198 65 18335989739299880381 11206711 2 18119830022909108452 11471102 20 18408885122416860837 12251169 10 9079112245883438236 12654215 9 18334572425888514220 12932764 1 17560794438077636633 14251717 144 18411979152691080047 14911166 2 18337685148139915806 14993402 34 17846501430606158381 15219456 202 18114189661049429171 15775835 57 18340488962276422751 16945 1 18337121064135721658 17844478 74 17822582629049343037 18186145 218 17895480224169361667 19422 9 18131355172400377419 20201158 50 18261115136210419803 20606313 2 18409446981443320680 20645476 183 17846212310856816599 20645477 70 18411981321887188399 20820808 20 18409167740123956232 22802520 49 17824248302912689429 23402539 116 17168135771502765519 23402655 69 18412259515571883085 25 1 18408887373080074112 2748010 2 18123209032726848386 3060560 45 18341889697251592159 522135 26 18341328912394002879 528886 8 18412262869566678002 63268167 104 18342462551235937616 77492 1 17703517610014993579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 5.96 1.76 0.87 6.08 0.25 0.06 0.28 1.3 -1.61 -0.12 0.31 -0.01 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 515.63 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 15 18 13 24 25 20 14 19 9 21 12 3 17 6 23 26 8 16 7 2 22 11 10 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.23 10 -0.15 11 -0.15 12 0.66 14 0.15 2 -0.53 20 0.15 21 0.15 25 0.45 3 -0.57 4 -0.14 5 0.08 6 0.08 7 -0.15 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 13 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 10 11 rings 13 0 0 0 0 0 0 0 1 3