5793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 9 11 7 20 8 21 10 22 11 23 12 24 8 9 13 10 14 12 15 11 16 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 8 9 13 1 1 8 3 7 10 14 1 1 9 1 7 12 15 1 1 10 4 11 8 16 2 1 11 1 5 10 17 3 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 23 24 -0.6679 -0.887 1.8623 2.8609 1.1222 -3.3742 -0.3727 1.0856 -1.2211 1.6082 0.6388 -2.655 -0.4248 1.2066 -1.2548 1.7952 0.5967 -2.6916 -3.1564 -0.8514 1.4973 2.7165 1.4876 -2.9192 1.1587 -2.4483 -2.0693 0.5414 2.6552 0.9717 -1.247 -1.0709 -0.0621 0.3151 1.4132 -0.1577 -1.3522 -1.2487 -0.0098 0.3598 1.5141 -0.1535 -1.0581 -2.3615 -2.9356 0.4989 2.5033 1.7652 0.257 -0.3388 0.4696 -0.4619 0.2574 -0.1865 0.23 -0.194 -0.2375 0.1839 -0.2534 0.274 1.3206 -1.2697 -1.3343 1.2636 -1.344 1.3685 -0.0922 -1.3066 0.22 -1.4227 1.1448 0.144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016A100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.5671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.963 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11440868573817502106 16945 1 18338792415782022985 18185500 45 18410572903041433514 193761 8 18122905588311858698 21040471 1 18339079405607498497 23235685 24 18410853278337711372 2334 1 17834396004942031816 23402655 69 18267854013893658469 23552423 10 18120089751981225934 23559900 14 18270413797459679636 241688 4 17978794506319527824 2748010 2 18194117417474202524 5084963 1 17769667725561077874 5255222 1 18335976562245387725 528862 383 18261390018417527851 528886 8 18411416206831951673 53812653 166 18412823616180991792 63268167 104 18410859824078808769 66348 1 18411141294496697448 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 211.74 3.59 2.42 0.65 1.75 0.15 0 -0.75 -0.13 -0.7 0.1 -0.03 0.03 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 421.584 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 123.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 4 3 6 2 7 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.56 10 0.28 11 0.56 12 0.28 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.68 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 1 7 8 9 10 11 rings 12 5 4 1 0 0 0 0 1 1