12049468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 8 10 7 9 5 14 11 7 8 9 10 11 10 9 12 13 1 1 1 1 3 2 1 1 2 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.889 2.1957 -2.8909 3.3361 -1.6353 0.9601 -1.4294 -0.5434 0.7542 -0.1318 2.2737 -0.7085 0.0292 -2.8289 1.9357 -2.2485 -1.1838 1.4031 -0.6528 0.3702 0.7268 -1.5209 -1.0094 1.2383 0.9412 -2.5961 2.315 -2.1543 0.0006 0.0007 -0.0017 -0.0011 0.0001 0.0004 0.0003 0.0002 0.0003 0.0005 -0.0004 0 0.0005 -0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B7DC3C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.2996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11489717345730122236 13380535 21 18338245877009604361 13380535 76 18409724045514998625 14325111 11 18410855477598473636 14648413 74 18266180539124536386 14897335 6 18339354180535779029 15219456 202 18410295774349891938 16945 1 18266740366567986183 193761 8 18410856516774694535 19973954 147 18410855412909966779 20510252 161 18199472245313065432 20511035 2 18128800963549036222 21040471 1 18410856559639964960 21501502 16 18411416176793651671 2334 1 18410573980983168835 23402655 69 18341315723013894997 23463225 33 18334287678594928680 23526114 1 18411700950410792790 23552423 10 18334859381211995470 2748010 2 18410015394727082919 5084963 1 17986960849730473504 53812653 166 18343862238165253209 68250623 7 18411420570545390359 7364860 26 18270117912139365206 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 227.41 4.63 2.4 0.63 0.76 0.14 0 -1.1 0 -0.87 0 0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.579 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.11 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.11 3 -0.53 4 -0.56 5 0.08 6 0.07 7 0.11 8 -0.15 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 3