13661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 4 -1 5 1 1 1 1 1 4 5 7 7 8 8 8 9 9 10 10 11 12 13 13 13 2 3 4 7 5 6 9 10 11 12 13 11 14 12 15 16 17 18 19 20 2 2 1 1 1 3 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 20 1.6844 1.7339 2.0735 2.4476 2.2646 2.1329 -0.0092 -2.7155 -0.5188 -0.8527 -1.872 -2.206 -4.1626 0.118 -0.4769 -2.2574 -2.8533 -4.5641 -4.3219 -4.7316 -0.8762 -2.3171 -0.5784 0.0341 1.4501 2.509 -0.4608 0.2019 0.5611 -1.1514 0.8926 -0.8201 0.5552 1.1157 -1.9451 1.69 -1.3654 0.3713 1.6166 -0.0406 -0.201 0.1059 -1.5912 0.8844 0.5934 0.3835 -0.1145 0.0238 -0.9154 0.7556 -0.8462 0.8248 0.0969 -1.5986 1.3953 -1.4761 1.5066 1.0993 -0.1218 -0.6236 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000355D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.6377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.322 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17531251673104279835 11031198 65 17632579395844003857 12326174 3 17989207002063221126 12524768 44 18260544532830803871 12696612 119 18115584988518289332 12932764 1 18411144606333461023 15219456 202 18410014372419280521 15775835 57 18113335327576854872 16945 1 18410293575664369943 18186145 218 18200596895821761217 20201158 50 18410007715209493690 20645464 45 18334852844371699065 20645476 183 15841263835385615301 21501502 16 18267010829322571915 21524375 3 17913480526722941200 21947302 44 18341892995628050792 22096605 113 18272080647658273641 23388829 49 17542504285403648527 2748010 2 18041573515410727731 3248919 1 17060053718732146671 3286 77 18263922146768114847 369184 2 18260257564691122451 5084963 1 17677900019732328983 53812653 166 18334019388582293132 7364860 26 18410292471842184454 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.7 5.14 1.85 1.06 3.15 0.4 0.21 1.08 -0.5 -1.55 -0.34 -0.33 0.02 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 492.383 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.9 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 17 1 0.85 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.65 3 -0.65 4 -0.15 5 1.1 6 -0.49 7 -0.01 8 -0.14 9 -0.15 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 4 1 2 acceptor 1 3 acceptor 1 4 donor 6 7 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 1