6101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11 2 3 4 5 19 7 8 9 10 11 9 12 10 13 14 15 16 17 18 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.1408 2.6075 2.5787 2.5503 0.3957 -2.3934 -0.3004 -0.3026 -1.695 -1.6971 -3.8846 0.2226 0.2178 -2.2262 -2.23 -4.2916 -4.29 -4.2377 2.3256 -0.0025 0.0044 1.2596 -1.2689 -0.0007 0.002 1.208 -1.208 1.2093 -1.2066 0.0035 2.1601 -2.1615 2.1574 -2.1536 -0.8788 0.8821 0.0084 0.7925 0.0884 -1.4786 0.667 0.6757 0.0475 -0.0157 0.0367 0.0267 0.0052 -0.0049 -0.048 0.0451 0.0264 -0.0061 -0.0241 0.4576 0.4653 -1.084 -2.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017D500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.3892 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410573985678926419 12032990 46 18411143554208891667 12524768 44 18273217533759033140 12897270 3 18412266137841565815 12932764 1 18410576184216904725 14325111 11 18410852153351639993 15310529 11 16732700558342400269 15775835 57 18408605863822623056 16945 1 18409731763856040161 18186145 218 18272371949520326329 193761 8 17546161905522913041 20201158 50 18060704978810026454 20645464 45 18131062766441579400 20645476 183 17895207643774944415 21028194 46 18334573495340541751 21040471 1 18337392634395387277 23402655 69 18195507222796970613 23463225 33 18262233309555486403 23552423 10 18189618434873300229 2748010 2 18123185977083654751 369184 2 18411693292431187571 5084963 1 17822571594972268068 7364860 26 18341891875327466554 8030462 33 18261398831837969318 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 212.62 5.08 1.39 0.81 1.06 0 -0.19 -0.01 -0.12 -0.09 0.15 -0.54 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 428.043 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 1.49 10 -0.15 11 0.14 12 0.15 13 0.15 14 0.15 15 0.15 19 0.5 2 -0.68 3 -0.65 4 -0.65 5 -0.01 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1