3037582 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 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 9 19 10 20 11 21 12 22 13 23 14 24 13 14 10 11 15 12 16 13 17 14 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 9 1 11 10 15 2 1 10 2 9 12 16 1 1 11 3 9 13 17 1 1 12 4 14 10 18 2 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 0.9039 -0.9087 1.8968 -1.866 3.4185 -3.3876 4.0779 -4.1105 0.6954 -0.7 1.8855 -1.8949 3.2323 -3.2426 0.7033 -0.7229 1.7915 -1.8307 0.3072 -0.8977 2.5666 -2.5446 4.2937 -4.2618 0.1209 -0.2432 -1.7453 1.7773 1.4855 -1.4497 -0.4577 0.4742 0.2706 -0.3069 -0.3512 0.3917 0.1905 -0.1567 1.3462 -1.3676 -0.2483 0.2989 0.7401 0.6951 -2.1672 2.2123 1.8223 -1.8124 1.5869 -1.552 -0.2504 0.2278 -0.4787 0.4878 0.4802 -0.4831 0.1732 -0.1341 -0.5685 0.531 -0.1237 0.1036 -0.043 0.1423 -1.6542 1.621 2.04 -1.8081 -0.8155 0.772 -0.1909 0.2299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E598E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.2561 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.201 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17095522898607700549 12162725 195 18335708221584798568 12500047 106 18408878530254153615 12932764 1 17346870139677611494 14325111 11 18411985736617228551 14993402 34 16415479354732356885 15309172 13 16343708729076872647 15310529 11 18272089361777554583 15375462 6 18340772558919667141 15775835 57 17560799922582107575 17844478 74 18060143145526983673 18186145 218 18270131114605004646 190213 19 18131072631986771886 200 152 18410848871964931999 20279233 1 18409453570308482495 20281407 28 17989488532663295531 20645477 56 17968096366167671805 20645477 70 18199749154908371535 21293036 1 16487254369971180684 22485316 2 18113614590555860531 23402539 116 18186512224567929086 23557571 272 18129954364137146300 23559900 14 18339077077888633698 3248919 1 18410855421478756907 3286 77 18113616785832599636 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 241.16 7.03 1.27 0.98 0.04 0.03 -0.02 0.09 0.04 -0.01 0.01 -0.01 -0.02 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 473.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 22 42 40 44 16 17 33 31 45 12 36 28 9 8 46 30 3 23 39 38 25 32 13 19 27 18 26 29 14 11 6 10 43 7 24 34 35 37 15 21 4 41 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.28 11 0.34 12 0.34 13 0.66 14 0.66 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.5 24 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 13 anion 3 6 8 14 anion 14 4 4 0 0 0 0 0 1 1