781112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 4 1 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 11 4 4 6 7 8 11 7 9 20 10 21 10 22 23 18 13 14 19 15 24 16 25 17 26 17 27 28 19 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 3 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 25 26 27 28 0.662 6.019 5.438 5.1423 1.4562 3.7728 2.7797 1.0832 3.4209 2.0762 0.3992 -3.5143 -4.24 -4.128 -5.5791 -5.4673 -6.1927 -0.9857 -2.1424 3.0363 0.0514 4.1671 1.8024 -3.7757 -3.5759 -6.1441 -5.9453 -7.2354 2.4837 -0.856 1.2572 0.0399 0.2513 -0.3356 0.6422 -1.0752 -1.6831 -2.0529 1.2915 0.156 0.2229 -0.3006 -0.1667 -0.6901 -0.6231 0.8836 0.555 1.6963 -1.4088 -2.472 -3.1023 0.5764 -0.3587 -0.1147 -1.0455 -0.9265 -0.1474 0.0603 -0.0668 0.0048 -0.016 0.0233 -0.0363 0.0614 0.1021 0.121 -0.0777 -0.0126 1.1768 -1.1792 1.1999 -1.1561 0.0335 -0.0549 -0.0361 -0.0974 0.0791 0.1503 0.1822 2.0945 -2.1142 2.126 -2.0642 0.0513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BEB3800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.8784 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.528 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18259978249972516610 11287383 113 16805327716367250525 11315181 36 17489868263401448337 12107183 9 17339297614593564939 12236239 1 17917996079054236417 12516196 113 18342174475042335369 12596602 18 17275102851343650371 13464513 79 18342174466710616582 13544653 18 18334860476650078773 13685833 64 18260553342404749179 13862211 1 18409444761573158050 1420 363 18259989266431528250 14252887 29 18131078090842823502 14386348 63 17894354380223733651 14787075 74 18410855469145468416 14848160 23 17313103038124702642 14849402 71 17560230466228598104 14863182 85 18411708664515318566 15196674 1 18337671897479797231 15537594 2 18343016692554729119 17492 89 18048593725477062410 17834072 33 17988923387791668897 1813 80 18341345408989295789 19489759 90 15285357310681192751 200 152 18413105052924885889 20645477 70 18187363268322271441 21065198 48 17988928817083914507 21267235 1 18411424973540905638 212847 35 10447921789531916034 21521721 280 18341897445852648520 21623969 137 18333741225442586675 21641784 216 17968957300567481668 22224240 67 18341325678494541480 23035841 295 17917994966568230998 23402539 116 18410572855833775009 23557571 272 16877655743290074981 23559900 14 18262795306611944953 2871803 45 18187081711271761786 314194 84 18412543206424833131 33824 294 18334012766107194042 34797466 226 16128380427902174064 351380 180 8718823184819669059 351380 3 18201997729248706751 4340502 62 16949997041614292626 474229 33 18407759235790909810 5104073 3 18266734676190149896 5283173 99 17386558059970777877 542803 24 17132115745028397059 573450 72 17346599678004525483 5758199 1 18201719587514628120 59682541 35 18340481266380785496 602551 16 15697705008709255623 7495541 125 16878235250189447445 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 368.42 15.11 1.64 0.91 3.99 0.12 -0.01 -3.23 -0.38 -1.64 0.04 1.49 -0.08 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 797.406 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.57 10 -0.15 11 0.59 12 0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.1 19 -0.07 2 -0.52 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.52 4 0.91 5 0.09 6 0.13 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 6 12 13 14 15 16 17 rings 6 5 6 7 8 9 10 rings 19 0 0 0 0 0 0 0 1 1