92224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 3 9 10 4 5 7 14 8 15 7 8 11 16 17 18 19 20 21 22 23 12 24 13 25 26 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 11 6 24 12 13 25 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 -5.4652 3.39 1.9989 1.1231 1.4987 -0.7528 -0.2526 0.123 3.9109 4.3171 -2.1874 -3.1403 -4.5634 1.4812 2.1521 -0.8959 -0.2486 3.3713 4.9649 3.8461 4.4514 3.9744 5.3029 -2.4882 -2.9326 -4.7701 0.7085 0.2563 0.0258 1.0788 -1.2551 -0.4301 0.8509 -1.4832 1.5465 -0.7986 -0.6672 0.2796 -0.1123 2.0844 -2.0943 1.6953 -2.4875 1.9422 1.4738 2.2671 -1.4971 -1.3518 -0.3899 -1.7044 1.3302 -1.1853 0.1183 0.0292 -0.0029 -0.2672 0.2313 -0.0634 -0.2973 0.201 0.4348 -0.3295 -0.0953 0.0425 -0.0014 -0.4692 0.4526 -0.5277 0.3897 1.3027 0.7259 -0.3872 0.503 -1.2113 -0.5788 -0.2299 0.2032 -0.1496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001684000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.8802 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 10219947 1 18334860523614975150 11062470 55 18060138756043929213 11401426 45 18413103978623795151 11471102 20 18410572890066705028 13081056 2 18410292501658944869 13675066 3 18335704978731178027 13922767 16 18411699923829362377 14325111 11 18410855507705195894 14911166 2 18408893931869714238 14943859 89 18272932747594775627 16945 1 17603575366120317446 17834072 33 17988920106800547903 18186145 218 18334286587383189190 20645477 70 18201441337468052374 212847 35 18343301483303987016 23402539 116 16845567596266851861 23402655 69 18340760452245571381 23557571 272 16950563212481904239 23559900 14 18272369815401342376 265663 24 17489586766380208543 366044 4 18409166627490374418 4047638 21 18342176682982287176 42788 4 18413389834973523925 449060 62 18410011048473295874 4990 188 18131357396782038998 5104073 3 18409447028746140067 53655031 270 18411419483865689705 53812653 166 18410569630239307512 69090 78 18201997754654624135 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 9.23 1.39 0.65 7.11 0.02 0 -2 0.31 -0.95 0.08 -0.12 -0.01 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 523.739 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.37 11 -0.18 12 -0.14 13 0.5 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.84 24 0.15 25 0.15 26 0.06 3 0.1 4 -0.15 5 -0.15 6 0.03 7 -0.15 8 -0.15 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 cation 6 3 4 5 6 7 8 rings 13 0 0 0 1 0 1 0 1 1