446245 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 29 30 31 32 33 34 16 7 7 7 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 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 20 20 20 7 12 8 19 9 19 9 31 32 19 33 34 7 8 9 10 11 13 21 13 22 15 16 23 17 18 20 17 24 18 25 26 27 28 29 30 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 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 23 24 25 26 27 28 29 30 31 32 33 34 -0.7404 3.1609 1.4746 -0.2714 3.2306 1.3822 0.7567 2.5544 0.8928 1.2981 3.0745 -1.9238 2.4583 -3.7747 -1.7538 -3.0185 -2.6796 -3.9443 2.5881 -4.7647 0.8442 3.9816 2.8878 -0.9421 -3.1676 -2.5425 -4.7945 -5.5632 -5.2111 -4.2894 -0.3917 -0.5565 4.0722 2.8404 -1.981 0.9838 2.0315 0.8499 3.2848 -0.3409 -1.5907 -0.2066 0.8243 -2.7178 -1.3511 -0.9421 -2.5975 0.6829 -0.6401 -0.4322 0.1727 0.3804 2.0381 1.5515 -3.702 -1.284 -3.4721 -1.0431 -0.6576 0.3933 0.7706 0.9394 2.2764 2.1246 0.0867 1.7639 3.3413 4.1062 1.3803 -0.6086 0.7573 1.6791 -0.1557 0.304 0.4548 -0.4578 0.8874 -0.1553 -1.0574 0.544 -0.9122 -0.7641 -0.8066 1.2413 -1.4609 0.5871 0.0069 -1.4636 -0.0634 -1.6552 -1.3924 -1.4041 2.2944 -2.5163 1.1402 -1.8944 -0.7743 -2.2669 2.3351 2.012 -0.7123 0.2852 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CF2500000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.6318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.478 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18048347666193324333 104564 63 17768818558781173307 10498660 4 17531522088835804285 105312 117 18049166867498640820 10764073 3 17188917456296201144 12553582 1 18053403006268780426 12623949 98 17910431503892331395 12654215 9 18408885105553678126 12730499 353 18408327705046241059 13004483 165 17688288115714534258 13009979 54 17130996347676290443 13134695 92 18193550074038724246 13294875 104 17968645030574765090 13464514 151 18409167705806344206 14250199 8 18341329998783287029 14508225 48 17980778047536172766 14713325 29 17541950127538172696 15210252 30 17605842416936194893 15238133 3 17537143758322831001 16945 1 18412827953997837866 1813 80 17557439690636511046 18186145 218 18411708698336524954 18219364 16 18335714870051566515 18981168 100 17241030021265461775 20645477 70 18273220776607268703 21486144 27 18334858324860849071 21524375 3 18121212349295783330 21634736 98 18200603471047536736 21639500 275 18342178877262461882 22112679 90 16916522340954529099 221357 26 18266455396126499333 22907989 373 17185872234315403548 23114952 82 18336274487173572116 23175994 123 18194978339310889127 23419403 2 17901147184218745402 23557571 272 17531541970075867403 23559900 14 17556035907232262032 238 59 18196348502903290543 25 1 18410860979219224586 2748010 2 18052839206048601482 3323516 105 18335431148965358211 3524813 1 18041562434057325463 474 4 18412541050150589056 495365 180 18342161280897403793 57527573 199 16528570538331366324 6049 1 18042140824713509835 6287921 2 18044392723079555549 6442390 28 17894357679028012955 7808743 9 17313682532249755710 81228 2 17621887483083432530 8988823 20 8141791812574004173 9862522 239 17906445885672442040 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 395.52 7.22 2.94 1.44 6.22 0.77 -0.05 3.08 2.84 -3.39 -0.01 0.86 -0.11 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 860.758 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 5 8 4 9 3 6 7 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.2 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 -0.62 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.62 31 0.4 32 0.4 33 0.4 34 0.4 4 -0.9 5 -0.9 7 0.1 8 0.31 9 0.41 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 2012.02.08 6 1 4 donor 1 5 donor 4 2 3 5 19 cation 6 12 14 15 16 17 18 rings 6 2 3 6 8 9 19 rings 6 6 7 8 10 11 13 rings 20 0 0 0 0 0 0 0 1 9