5828196 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 16 16 8 8 8 8 8 7 7 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 2 2 3 3 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 4 5 8 12 21 23 11 17 22 23 31 32 22 23 33 11 13 14 18 15 16 15 24 16 25 26 27 19 20 19 28 29 21 30 22 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 20 17 30 21 2 22 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 5.4228 -2.7552 -0.9095 6.466 5.2767 -6.0239 -3.9884 5.5797 -5.2158 1.4425 0.1766 3.8908 2.6259 1.4831 3.85 2.7072 -1.9899 -0.1885 -1.5995 -3.308 -3.7291 -5.122 -4.0914 2.6271 0.5839 4.7588 2.7152 0.4621 -2.2435 -4.0364 6.289 5.4745 -6.0976 1.1166 1.2604 -0.9716 0.1306 2.2536 -0.3473 3.5841 1.6982 1.7342 -1.0436 -1.7305 0.2854 -1.7281 0.3055 -1.0636 0.97 -1.7856 -3.0148 -3.0527 -1.327 -0.0573 0.3822 2.4012 -2.7786 0.8737 -1.6145 2.0222 -3.8348 -3.9038 -2.0769 1.2591 2.7087 2.224 -0.2077 0.4351 -0.1677 -0.4534 -1.106 -0.7297 0.6391 1.3912 -0.074 0.0413 0.1206 -0.1109 0.3175 -0.311 0.2415 -0.3872 -0.0399 0.4301 0.3263 -0.2676 -0.0949 -0.3455 0.3527 0.5961 -0.5336 0.467 -0.6577 0.6992 0.4994 -0.5693 1.9909 1.5434 -0.1863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0058EE6400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.5162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689718979885258699 10670039 82 18411417284811084420 12107183 9 18261663767576716346 12390115 104 18341627987798500537 12596602 18 17385438855975471849 12838862 33 18337090325176441317 12916748 109 18411425011763185463 13177829 73 18409728474132721940 13785724 45 17688022016815948914 14251764 75 17840317623121193137 14257110 125 18408324376071929639 14739800 52 18269253782004580344 14765038 42 17987254260912456505 14767858 380 18340753932664791903 14790565 3 18336551529733710916 14840074 17 17458355155842101716 14931854 50 18271803497877537397 15183329 4 18341056237990255502 15188451 53 14562825403904528977 15196674 1 18338797814930479911 18608769 82 18339645667551021747 21033648 144 18041274379670947159 21033648 29 17844515799133371882 21279426 13 18342746178766684638 21304253 335 18259991500394680534 21421861 104 17677033665490604994 23559900 14 18200305658036545840 245318 6 17750817594903527124 2838139 119 18273208703538439604 312425 54 11602538727851303623 335352 9 18408041802327714934 44249763 50 17344895542134330032 474 4 18261956228879056227 5104073 3 18113612413524699242 5283173 99 18343303686743483712 59682541 35 18334023813596191891 59755656 215 18411989031769943542 6299153 45 18263640680819338586 6328613 192 18261120707690357876 633830 44 18268708316573454903 636775 72 18270113656270660096 7062679 6 18408889555076474020 7064713 232 18334577936400484532 7288768 16 18113058229436017875 7808743 9 18410572898735916995 9981440 41 18334860506984246099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.72 14.51 3.39 0.81 6.3 0.13 0.06 10.8 -1.23 -2.39 0.64 0.43 0.24 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 946.001 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 21 24 2 17 16 14 1 19 12 20 15 18 9 13 4 23 22 11 7 6 10 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.45 10 0.05 11 0.09 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.24 20 -0.11 21 0.12 22 0.62 23 0.77 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.42 32 0.42 33 0.37 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.98 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 2 9 21 22 23 rings 5 3 11 17 18 19 rings 6 10 12 13 14 15 16 rings 23 0 0 0 1 1 0 0 1 3