637511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 3 4 7 5 11 6 12 8 14 8 15 9 13 16 10 17 18 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 7 2 13 9 17 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.3579 -0.4363 -0.8263 -1.397 -2.1772 -2.7479 0.9725 -3.1379 2.0042 3.388 -0.115 -1.1121 1.182 -2.482 -3.4962 -4.1899 1.8888 3.5005 0.4145 -0.2819 1.0571 -1.2865 1.3916 -0.9521 -0.6306 0.387 0.1995 -0.2986 1.871 -2.3357 -1.6553 2.4339 -1.7341 0.6473 1.2254 -1.3484 -0.1669 0.0928 0.1133 -0.0224 0.0186 -0.1173 0.1911 -0.0968 -0.0732 0.0608 0.22 -0.0415 0.4922 0.0389 -0.2071 -0.1696 -0.4003 0.379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BA4700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.0959 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 11062470 55 16877660162558012894 12932764 1 17489575767043037138 13024252 1 16443066097542169297 14144814 61 18334293141540206090 14325111 11 18410292480452925754 15669948 3 18340477945822925926 15775835 57 18261112924339075128 20201158 50 18060138730226763190 20645464 45 17988931058803628695 20871998 184 18201442527437704847 23402539 116 18343011199486216655 23552423 10 18189051069872859565 369184 2 15863788391884423513 6333449 129 18342736316994122127 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 199.93 6.25 1.28 0.62 6.32 0.06 0.01 0.53 -0.39 -0.89 0.01 -0.03 0 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 411.065 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 114.9 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 18 1 -0.57 10 0.5 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.06 2 0.03 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.18 8 -0.15 9 -0.14 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 1 acceptor 6 2 3 4 5 6 8 rings 10 0 0 0 1 1 0 0 1 1