12386162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 4 5 5 5 6 7 8 9 9 10 11 12 12 13 10 7 8 6 13 6 7 9 8 10 11 12 14 11 15 13 16 17 1 2 2 1 2 2 1 1 1 1 1 2 1 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 -3.8768 -1.4291 0.1371 2.0597 0.3525 0.7649 -1.0792 -0.2174 1.3346 -2.0587 -1.6486 2.6769 2.984 1.0758 -2.3553 3.4595 4.0161 -0.39 -2.2504 2.8599 0.9895 -0.725 0.5977 -1.076 1.6878 -1.7146 0.0457 1.3193 -1.3476 0.0037 -2.7695 2.1438 -2.0978 0.3385 0.0004 -0.0004 -0.0012 0.0007 0 0.0005 -0.0001 0.0003 -0.0004 0 0.0001 -0.0003 0.0003 -0.0008 0.0002 -0.0006 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BCFF7200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.1663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.48 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410575127612777862 11206711 2 18192716631065109484 11471102 20 18410288138451940775 12032990 46 18410299086054825579 12382932 28 18411978091776019002 12524768 44 18342742896683871454 13140716 1 18050566545288602897 14648413 74 18119810471975494233 14993402 34 18413108364149498855 16945 1 18410575119049256005 17844478 74 17968103005923009677 193761 8 17834114525775783943 20201158 50 18408603664762684523 20510252 161 18200028422176634664 20588541 1 18410013260107276639 20871998 184 18129375999492832591 21501502 16 18194969543502099288 2334 1 17617941773858633509 23402539 116 18271230643360071447 23463225 33 18409449163302563787 23552423 10 18048597315615294079 23559900 14 18198906904128399006 241688 4 18338517417705873713 2748010 2 18266456516664407973 5084963 1 17914326883976821794 528886 8 18411695521524729362 53812653 166 18198901598793774992 53812654 25 18271515455415484111 63268167 104 18410577322678682945 7364860 26 18125722528623218497 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.76 4.67 2.35 0.61 1.69 0.78 0 -1.34 0 -0.06 0 0.05 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.966 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144 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 17 1 -0.11 10 0.12 11 -0.14 12 -0.15 13 0.16 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 -0.57 4 -0.62 5 0.09 6 0.4 7 0.47 8 0.47 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 4 5 6 9 12 13 rings 6 5 6 7 8 10 11 rings 13 0 0 0 0 0 0 0 1 1