6267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 17 8 9 6 13 14 9 15 16 7 8 10 9 11 12 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 4 7 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.6999 2.0189 -2.1454 1.7805 -2.1032 0.699 -0.5174 1.2275 -1.6597 0.4822 -0.8691 -0.2732 2.0356 2.6135 -1.7155 -2.866 1.0341 -1.5909 -0.9167 -0.6098 1.6834 0.1565 0.7436 1.0666 -0.6457 0.113 0.8127 2.0889 0.9867 1.6193 1.4403 0.7905 -0.437 -2.4882 0.8956 -0.8203 -1.0603 0.0854 1.1081 0.3906 -0.4797 0.074 -0.1934 1.4611 -0.2945 -1.5466 -0.8994 0.62 1.799 1.417 0.6823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000187B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 16620464601833680024 18185500 45 18048307847535900314 21040471 1 18118682368671456656 21922407 69 17417519323976970017 23552333 60 18128798885085369927 23552423 10 18410004429765273061 24536 1 17345736521872826085 29004967 10 18186807958614600921 5084963 1 18197197338638332064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 157.65 2.82 1.47 0.98 0.75 0.12 -0.03 -0.23 0.26 -0.78 -0.1 0.3 -0.18 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 301.304 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 96.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 14 15 3 4 1 17 16 7 11 12 13 8 18 6 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.65 13 0.36 14 0.36 15 0.37 16 0.37 17 0.5 2 -0.57 3 -0.57 4 -0.99 5 -0.8 6 0.33 7 0.06 8 0.66 9 0.57 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 3 1 2 8 anion 9 1 1 0 0 0 0 0 1 2