8461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 13 13 13 5 5 6 6 8 10 8 11 13 9 10 14 12 12 15 16 17 18 19 1 2 1 2 1 1 2 1 1 1 2 1 1 2 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 1.905 3.2733 -3.6846 -2.8498 2.1155 -2.7049 1.1879 1.0032 -0.2867 -1.3916 0.083 -1.2066 2.5562 -0.4347 0.2074 -2.0437 3.1127 3.1131 2.4886 -2.319 -0.6023 0.3675 -1.6628 -1.0831 -0.4165 1.186 -0.1966 -0.7279 0.1236 2.0374 1.5062 1.7876 -1.8053 3.1172 2.1996 1.5414 1.5417 2.8835 0.0006 -0.0002 0.0004 -0.0004 0.0002 0.0001 -0.0002 -0.0003 -0.0003 -0.0001 0.0001 0.0001 0.0001 -0.0002 0.0003 0.0003 0.9106 -0.9101 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000210D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.4861 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410573980935631111 11471102 20 18410288138177848557 12932764 1 17385713691185897761 13380535 76 18191020321010182402 14128692 85 18411423886354919564 14251717 144 18267296706624949791 14325111 11 18338799038832836837 161256 15 18409727348566726692 16945 1 18338517417721717092 17990270 104 18336263560718703147 19021347 11 18266458908818624028 193761 8 18266741281549533696 20201158 50 18408321072999505435 20645477 70 18412541033567085495 20871998 184 17913481351024229454 20871998 22 18270688545525600102 21501502 16 18411142394045709696 23402655 69 18341319068745919757 23463225 33 18411138017436683076 23552423 10 18334860514956598708 23559900 14 17404858160623174206 241688 4 18263926540330047120 2748010 2 18337954605106853701 528886 8 18267298918585913184 53812653 166 18199747131772988152 63268167 104 18340209686602821745 7364860 26 18343021107817674920 8809292 202 18259990383133834819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 234.09 4.72 2.2 0.57 1.99 0.15 0 1.02 0 -0.96 0 -0.02 -0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 495.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.52 10 0.13 11 -0.15 12 -0.15 13 0.14 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 -0.14 8 0.13 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 7 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 1