6971275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 11 12 13 5 6 8 7 9 10 14 15 16 17 18 19 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 6 5 8 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.358 1.5964 -0.0591 -0.2262 -1.5062 -0.3789 -1.8144 1.0305 -2.3704 -1.4156 0.7621 -0.8793 0.0725 0.4669 -0.4892 -1.2747 -2.7056 -2.0209 -0.9936 -0.8482 -0.4944 1.7869 0.5453 -0.1753 1.0085 -1.4645 -0.3582 0.4957 -0.4238 2.3315 2.4049 1.554 1.6268 0.1837 1.6333 -1.9371 -1.2759 -2.1839 -1.1658 1.0753 -0.8941 -0.0637 -0.5252 1.3907 0.2296 -0.0468 -0.4371 -1.5908 -0.5981 -0.8285 -1.8876 1.7189 2.1041 1.5004 -0.1969 1.2867 0.1565 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006A5F8B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.0479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 13562088162011251477 137420 1 12842676423967444253 20653091 64 18120378915276574219 21040471 1 17615400368447265589 24536 1 17558535912271215272 29004967 10 18115018727091913123 5943 1 11788135972834776121 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 1.97 1.51 1.23 0.69 0.31 -0.13 -1 -0.13 -0.03 0.12 -0.25 0.24 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 276.645 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.9 11 0.45 12 0.45 13 0.45 2 -0.9 3 -0.85 4 0.4 8 0.91 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 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 7 hydrophobe 3 1 2 8 anion 8 1 1 0 0 0 0 0 1 1