3080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 4 12 5 13 6 14 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 7 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.0764 -2.7538 2.4762 0.0526 -1.1838 1.3323 0.0464 -1.1723 -1.1865 1.4101 1.3598 0.0937 -3.5598 2.4459 -1.7134 0.0602 0.0941 0.0614 0.769 0.7287 0.0951 1.8249 0.7378 0.6924 1.7814 -1.5225 0.9056 -0.8418 0.2234 -0.271 -0.2929 -0.2482 0.3217 0.267 -1.3439 0.0297 1.4173 1.3596 -0.0333 1.5509 0.3877 -0.0309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C0800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.3793 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 16714656 1 18334577979154523557 20096714 4 18412825789355231184 21040471 1 18337106860193349626 23552449 11 17752754741423769731 29004967 10 18186525375900259753 5460574 1 8286202751253999493 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 125.31 3.32 1.39 0.7 0.85 0.79 0.01 -0.64 -0.44 -0.16 0.16 0.06 0.01 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 200.462 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 90.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 15 9 17 7 12 4 5 10 2 18 6 14 16 11 8 3 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.41 12 0.18 13 0.18 14 0.4 2 -0.41 3 -0.68 4 0.23 5 0.23 6 0.28 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 2 1 3 acceptor 1 3 donor 6 1 0 1 0 0 0 0 1 1