27982 1 2 3 4 5 6 7 8 9 10 11 12 13 17 15 8 8 8 6 6 1 1 1 1 1 1 1 2 2 2 2 3 4 6 6 6 7 7 7 3 4 5 6 12 13 7 8 9 10 11 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -3.3043 1.073 1.9613 1.2008 1.3582 -0.6134 -1.6756 -0.7437 -0.7114 -1.598 -1.5705 2.9393 2.0328 0.2145 -0.0727 1.1725 -0.022 -1.3848 0.5169 -0.4245 0.6585 1.5015 -1.4077 -0.5596 1.1008 -0.323 0.1145 0.0553 0.5566 -1.5485 0.6967 0.3301 -0.2048 1.4091 -0.1415 0.2684 -1.285 0.537 -1.9716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006D4E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -26.8554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.333 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 18410579470473528149 14390081 3 18341893017583084489 21040471 1 18114188595712890771 23552333 60 18201720634864143273 23552449 11 18343014454638916483 24536 1 17203328862448963905 29004967 10 17749107794445506281 3248919 1 17203607069467115737 5460574 1 10665222649206235585 5943 1 16890365878837691638 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.17 3.91 1.04 0.97 3.43 0.04 0.29 0.39 -0.15 -0.5 -0.21 -0.47 -0.18 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 214.796 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.29 12 0.5 13 0.5 2 1.24 3 -0.77 4 -0.77 5 -0.7 7 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 2 3 4 5 anion 7 0 0 0 0 0 0 0 1 1