798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 2 7 10 3 5 4 6 7 11 8 12 9 13 14 9 15 16 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1.561 0.2536 0.2815 1.65 -0.9394 -0.9396 2.4121 -2.1383 -2.1409 1.8497 2.0368 -0.9385 -0.9561 3.4829 -3.0829 -3.0859 1.1123 0.6808 -0.7155 -1.1056 1.4123 -1.4182 0.0399 0.6938 -0.6998 2.0807 -2.1155 2.4972 -2.5043 0.1869 1.2317 -1.2365 -0.0001 0 0 0.0002 -0.0001 -0.0003 0 0.0001 0.0001 -0.0002 0.0002 -0.0002 -0.0003 0 0.0003 0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000031E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.2706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.389 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18410574015237340884 16945 1 18410573985167307878 18185500 45 18266457796448572079 21040471 1 18338516331047356036 23402655 69 18195790887948552341 23552423 10 18260833700078273294 2748010 2 18410573998073282959 29004967 10 18334299811286793707 369184 2 18410569578525594035 5084963 1 18272368637773214299 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180.23 3.06 1.53 0.61 0.3 0.01 0 0 0 -0.22 0 -0.01 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 398.193 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.7 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 15 1 0.03 10 0.27 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.3 8 -0.15 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 4 1 1 cation 1 1 donor 5 1 2 3 4 7 rings 6 2 3 5 6 8 9 rings 9 0 0 0 0 0 0 0 1 1