245128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 14 14 15 7 12 23 4 5 8 6 9 7 10 7 11 12 16 14 17 13 18 15 19 13 20 15 21 22 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 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 21 22 23 0.7556 -3.988 -0.5416 0.8842 -0.7693 1.565 0.5487 -1.6181 1.6056 -2.0303 2.9412 -2.9089 -3.1121 3.004 3.6641 -1.4744 1.1145 -2.1817 3.4447 -4.1212 3.5913 4.7505 -4.8 -2.8303 1.5792 0.4196 0.6665 -0.9676 -0.5633 -1.6368 1.2889 1.8471 -1.5284 -0.6674 0.7455 -0.648 1.7695 0.5255 2.3647 2.8144 -2.6012 -1.6267 -1.0535 2.6842 0.4974 1.0437 -0.0008 -0.0003 -0.0004 -0.0004 0 -0.0002 0 -0.0005 0 0.0007 0.0002 0.0001 0.0008 0.0003 0.0004 -0.001 0.0001 0.0011 0.0004 0.0013 0.0006 0.0007 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003BD8800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.93 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16609135560982247202 10465860 228 18197506129638745897 10608611 8 18411416254008461776 10967382 1 18338517426216485284 10980938 120 18337391530625754529 11132069 177 18410568487757057096 11471102 20 18338794516179448853 12491281 212 18336836367463975720 13140716 1 18410007749611456264 13380535 21 18338244782009156747 13380535 76 18409164402887063203 13897977 150 18409727344303154565 14144814 61 18409728499554483160 14325111 11 18410855498862248576 14897335 6 18411695465911518605 15196674 1 18410856572577510436 15219456 202 18409735053774667155 15309172 13 18410864290586223387 15442244 35 18124033420990700080 15536298 74 18343584040728162758 15775835 57 18408326592058848012 16945 1 18338797797449923879 18186145 218 18201732768305223960 193761 8 17689997834635454276 200 152 18130777993452179535 20510252 161 18127134288641825721 20645476 183 17897181314786659406 21267235 1 18410582815615086030 21501502 16 18410288137913915895 21524375 3 18336542802122736538 2334 1 18266459986823909664 23402539 116 18270671107820955668 23402655 69 18270105826491888821 23463225 33 18334853896823348330 23559900 14 18273216409517000452 238 59 15948753977634482309 25 1 18336827502609135685 2748010 2 18337956799856188988 335352 9 18266741277132701894 5104073 3 18410573998041648256 528886 8 18410851066561299440 53812653 166 18412542093938405408 54173680 148 17904483257258866002 69090 78 18271240637664456119 7364860 26 18269274556313426046 81228 2 17617365620927915650 9709674 26 18340492256574887070 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 5.79 2.28 0.6 0.78 0.69 0 -2.28 0 -0.05 0 -0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 677.862 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 156 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 21 1 -0.57 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 5 0.09 6 0.09 7 0.4 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 donor 5 3 4 5 6 7 rings 6 3 5 8 10 12 13 rings 6 4 6 9 11 14 15 rings 15 0 0 0 0 0 0 0 1 5