5360681 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 9 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 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 7 11 23 6 9 5 6 8 7 9 10 19 12 20 21 13 22 14 15 13 24 25 16 26 17 27 18 28 18 29 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 5 4 9 7 19 2 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 25 26 27 28 29 6.336 1.0477 -3.0662 -2.5858 -1.3447 -3.5857 -0.0771 -2.89 -1.7698 -4.9245 2.3876 -4.2397 -5.2473 3.4195 2.7001 4.751 4.0317 5.0573 0.0895 -2.1174 -1.0439 -5.7063 0.9107 -4.5171 -6.2905 3.1963 1.9495 5.5499 4.2714 0.8562 -0.7934 -2.0005 0.3106 -0.4403 -0.6796 -0.0314 1.6581 -1.8578 -0.3246 -0.3755 2.017 1.0357 -1.3189 0.9875 -0.9035 1.4029 0.4574 1.0383 2.4188 -2.6813 -1.0764 -1.7979 3.0679 1.3407 -2.383 1.7699 -1.6393 2.4622 0.0009 -0.0006 0.0001 0 -0.0001 0.0002 -0.0005 0 0.0001 0.0002 -0.0007 0.0002 0.0003 0 -0.0008 0.0007 -0.0003 0.0003 -0.0006 -0.0001 0 0.0002 -0.0007 0.0002 0.0004 0.0003 -0.0013 0.0013 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051CC2900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.6441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.543 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18408321077563322653 10411042 1 17906172103505092723 10595046 47 18337389439208919830 11315181 36 18040998483244479612 11405975 8 18407757036698939914 11595378 159 17096072611308956876 12107183 9 17760363293036465554 12236239 1 17967531268018224842 12390115 104 18129114325117638505 12596602 18 17095526214069609713 12916748 109 18335989700692712467 13073987 5 18335421240148687474 13167823 11 18408319995173951106 14341114 176 18410299094633976844 14508225 48 18125143078317900703 15042514 8 18265057015173976107 15196674 1 18410855447248554148 15501527 16 18411984641770008737 17834072 33 18341891904811839534 17844677 252 18337962284672065104 1813 80 16660368056406688934 200 152 17489585662673917987 20281389 69 18260546705968568324 20645477 56 18410012130789262657 20645477 70 17274832294522167374 21065198 57 18410575115060445226 21267235 1 18409456898660165083 23402539 116 18342450440039923821 23402655 69 18411981373563569078 23557571 272 18271814539721133269 23559900 14 18343578568665807208 245318 6 16737783794157072708 300161 21 18411975867162274970 3004659 81 18337112264175214254 34797466 226 17774450476809495604 351380 180 18412543206234747133 3545911 37 18412546513554691856 4073 2 18041003985915634090 4214541 1 18410855460128200772 441001 317 18412262843739020737 474 4 17676211311653445572 5104073 3 18408322176805964946 542803 24 17489590047545299050 59755656 520 17095524002187813338 633830 44 17894350007952489226 77779 3 18410293622845739142 90127 26 18335150769152391746 9709674 26 18413113852743799943 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.2 13.74 1.88 0.6 8.61 0.01 0 -3.85 0 -1.15 0 -0.03 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 781.37 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 0.15 2 -0.6 20 0.15 21 0.06 22 0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 4 0.03 5 -0.01 6 0.18 7 -0.05 8 -0.15 9 0.38 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 cation 1 2 donor 1 3 acceptor 5 3 4 5 6 9 rings 6 11 14 15 16 17 18 rings 6 4 6 8 10 12 13 rings 18 0 0 0 1 1 0 0 1 3