5351448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 8 9 10 12 13 16 13 17 14 18 14 10 13 11 14 12 12 15 1 1 2 2 1 1 1 1 1 1 2 1 2 2 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 0.3313 -2.3972 -0.2964 -1.7452 -3.2935 2.6685 3.7407 -0.9765 1.3668 -1.2766 1.2464 -0.1003 -1.9924 2.7244 2.0871 -2.6093 -3.866 3.5616 0.9252 -1.4578 -3.1076 2.7033 0.8966 1.9168 -0.1033 0.4777 0.0198 -0.9729 -1.3122 -1.9023 1.3483 0.5684 -1.996 3.1487 1.6822 2.3229 -0.0004 0.0004 -0.0009 -0.0003 -0.0003 0 -0.0002 0.0001 0.0003 0.0006 0.0006 -0.0001 0.0002 -0.0001 0.0008 -0.0006 -0.0006 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051A81800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.0118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18266458694070363318 10608611 8 18342174531293732480 10967382 1 17618222801947664357 13380535 76 18337951195045440251 14325111 11 18410855490530711872 14648413 74 17688594857846008505 15775835 57 18333454218442120088 16945 1 18194401087342705607 17990270 104 17761491387851034875 193761 8 18194683661799674855 20510252 161 18270964651692866784 20871998 184 18055642960166868727 21501502 16 18338511920263882987 21524375 3 18411135788353911650 2334 1 18410574019521745509 23402539 116 18199176468084612119 23463225 33 18262233309893018594 23526114 1 17762619486422300532 23552423 10 17979353062790443309 23559900 14 18272093791186581868 241688 4 16466145610570404899 2748010 2 18410300185318494695 305870 269 18191865617755326306 3071541 12 17835806291971504966 528886 8 18410849936805500560 6333449 129 18411417344956151941 7364860 26 17980762640628534439 81228 2 18051121785559397955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 247.03 4.45 2.74 0.56 1.74 0.74 0 -2.06 0 -0.92 0 0.01 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 526.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.15 10 0.56 11 -0.14 12 0.56 13 0.15 14 0.71 15 0.15 16 0.45 17 0.45 18 0.5 2 -0.57 3 -0.57 4 -0.53 5 -0.53 6 -0.65 7 -0.57 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 3 4 5 13 anion 3 6 7 14 anion 6 1 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 3