25241375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 11 2 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 8 7 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.8962 2.1375 -2.2583 2.3039 -1.5932 -0.6313 0.5566 -1.371 1.752 -0.3203 0.8829 0.3013 -1.1398 -2.3447 -1.3534 2.9064 1.5263 0.9294 0.7804 -0.3438 -1.806 -0.7337 -0.8405 0.5737 -0.0859 -0.8096 -1.8805 -0.4659 -2.7101 -1.7677 2.3854 1.4177 -0.9513 0.9207 0.7085 -0.9532 -0.0518 -0.3149 0.64 -0.1072 0.1091 -1.3633 0.7657 1.639 -0.1792 -0.7397 -0.8271 0.5565 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181271F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.6261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17895489080392036697 137420 1 13230750577905073999 16714656 1 18335150756051088471 20096714 4 18339355254124375450 21040471 1 18263355893699856814 21922407 69 15213593230007409996 24536 1 17703773821840990706 29004967 10 16988848293423985594 5084963 1 17969790669939737824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 156.76 3.04 1.46 0.93 0.85 0.18 0.02 -0.43 -0.17 -0.69 0.09 0.21 -0.15 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.481 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 13 15 5 14 9 7 6 8 11 4 2 3 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.65 13 0.36 14 0.36 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 6 0.33 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 8 anion 3 2 4 9 anion 9 1 1 0 0 0 0 1 1 1