8404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 2 3 11 12 4 13 14 5 15 16 6 17 18 6 7 8 9 19 10 20 10 21 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 17 18 19 20 21 22 -2.4812 -2.4812 -1.2568 -1.2569 0.0284 0.0285 1.2508 1.2508 2.4588 2.4588 -3.3929 -2.4812 -3.393 -2.4816 -1.3917 -1.1834 -1.3917 -1.1835 1.2665 1.2663 3.399 3.399 -0.6809 0.6809 -1.4903 1.4903 -0.7034 0.7034 -1.3913 1.3913 -0.6952 0.6953 -1.2323 -0.5458 1.2324 0.5457 -1.8368 -2.3777 1.8372 2.3775 -2.4775 2.4775 -1.2384 1.2384 0.3414 -0.3412 -0.0824 0.0821 -0.0185 0.0185 -0.0551 0.0553 -0.0288 0.0288 0.086 1.4305 -0.0856 -1.4303 -1.1147 0.5577 1.1143 -0.5584 -0.1043 0.1044 -0.0534 0.0534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.8874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.17 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18337383941429027257 12524768 44 18341054025364523847 12897270 3 18410293613986694885 14325111 11 18410292510185562837 16945 1 18411981360071927686 17844478 74 18114194059369993417 19973954 147 18410295800140911661 20201158 50 18411133610879488575 21040471 1 18410855430248130476 23402655 69 18268977723203604397 23552423 10 18260831531040511622 241688 4 16395497590544670251 2748010 2 18410574010931811084 29004967 10 18408889554891695242 369184 2 18410572885792836691 5084963 1 18272653454192276770 528886 8 18411695495607011643 66348 1 18266459797834636737 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 3.69 1.74 0.64 0.09 0 0 0 0 0.06 0 0.06 0 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 435.072 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.9 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 12 10 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 3 0.14 4 0.14 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 6 1 2 3 4 5 6 rings 6 5 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1