22386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 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 4 5 5 5 6 6 6 3 18 3 4 7 8 5 9 6 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 5 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.2826 -0.2906 1.0562 -1.4621 2.2076 -2.7937 -0.2908 -0.4334 1.0468 -1.4653 -1.3532 2.2717 2.0946 3.1618 -3.6167 -2.8355 -2.9543 1.2822 1.3067 -0.5365 0.0123 0.3484 -0.8988 -0.2322 -0.6021 -1.5516 0.1175 0.45 1.3548 -0.9933 -1.8976 -0.4785 0.4141 -0.3192 -1.2256 1.223 0.221 0.1519 -0.3302 -0.2829 0.0734 0.1668 1.2474 -0.2381 -1.4206 -1.3743 0.1371 1.1631 -0.3589 -0.2623 -0.1542 1.2572 -0.264 1.1899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000577200000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.9349 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 139733 1 9150875188190635230 20096714 4 18341612671707843501 21040471 1 18264209295174934462 23552449 11 18409719656190362546 29004967 10 18342738464419968714 5460574 1 10159694690076143679 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 3.61 1.03 0.65 1.44 0.19 0.02 -0.62 -0.16 -0.46 -0.08 0.01 0 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 200.955 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 5 9 12 7 11 2 8 10 13 6 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 18 0.4 3 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 3 1 1 acceptor 1 1 donor 1 6 hydrophobe 6 1 0 1 0 0 0 0 1 1