46926300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 5 5 5 5 6 6 7 7 8 7 15 9 9 6 8 6 7 10 11 9 12 8 13 14 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 4 5 9 12 1 1 7 1 8 5 13 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.6815 1.9507 2.5898 -0.1834 -0.5293 0.3156 -1.8516 -1.3693 1.759 -0.6098 -0.1233 0.2142 -2.3825 -2.02 -2.7615 -0.7999 0.541 -0.6929 1.1223 -0.8263 -0.2488 -0.1149 1.1395 -0.12 -1.915 -0.6021 -0.8313 0.0823 2.0248 -1.7203 0.3839 -1.069 0.7486 0.642 -0.708 0.4171 -0.5269 0.1232 -0.0109 -0.6216 -1.7012 1.3406 -1.4603 0.1648 0.0812 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC09DC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.1096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10857977 72 18113905931235896059 12897270 3 15984831419336416827 15310529 11 18060138708604123341 16714656 1 18113051632117791855 20645464 45 16588313795152670602 21040471 1 17754730851349654657 23552423 10 18268423710370243814 29004967 10 15140684674156913994 369184 2 17604163604519404746 5084963 1 17917716815774595604 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 162.63 3.29 1.09 0.9 0.53 0.19 -0.1 -0.57 0.27 -0.36 0.03 0.25 -0.02 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 333.37 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.1 Conformer RMSD 7 2010.09.21 0.4 Diverse Conformer ID List 6 2010.09.21 1 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 10 1 -0.68 14 0.06 15 0.4 2 -0.9 3 -0.9 4 -0.7 6 0.14 7 0.34 8 0.33 9 0.91 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 9 anion 5 4 5 6 7 8 rings 9 2 2 0 0 0 0 0 1 1