1841696 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 35 36 37 9 8 8 8 7 7 7 6 6 6 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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 5 13 11 15 16 9 10 9 16 10 35 10 12 16 14 12 18 26 14 20 27 17 19 21 22 19 28 29 30 31 32 23 33 24 34 25 36 25 37 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 10 16 12 11 26 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 35 36 37 6.8941 -3.4221 1.4121 -3.1036 -3.1359 -4.2525 -0.9106 -1.8888 -4.2157 -1.9194 0.4714 -0.7857 -4.7484 -5.3152 2.4127 -3.1248 3.5672 0.7793 2.0722 -5.3821 4.6568 3.6107 5.7789 4.7326 5.8167 -0.7665 -6.2969 0.1852 2.6683 -5.404 -4.8167 -6.411 4.6585 2.7866 -1.1729 6.6234 4.7629 -1.8828 -1.9678 0.9905 2.9167 -0.6976 0.9791 -0.6294 1.2645 -0.1911 -0.1142 1.6379 2.0193 -2.155 -1.1522 0.8011 1.7989 0.1094 1.8886 1.3353 -3.4507 -0.14 -0.3196 -0.8119 -0.9915 -1.2376 3.0081 -1.0572 2.3949 1.3346 -3.5768 -4.2816 -3.5123 0.1787 -0.1473 -1.5645 -1.0038 -1.3234 -1.2265 0.6521 -0.188 -1.487 0.1736 -1.0337 1.0028 -0.2506 -0.4782 0.3749 0.4916 -0.1724 0.2267 -0.4572 0.7118 -0.9774 0.2123 1.7727 1.9326 0.5825 1.0524 -1.1179 0.567 -1.6031 -0.7608 -0.6237 -0.8804 2.5201 2.8343 1.6694 0.1493 0.2135 2.0917 -1.8059 1.3334 1.2223 -2.6367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001C1A2000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17977932816365924328 10981352 41 18057038232487060335 11545043 162 18412821400077957409 11796584 16 18337665305216616522 11809386 21 18114175315726817899 12236239 1 16588302744159873268 12342043 65 18270961362016787531 12422481 6 14763808359328228713 12623949 98 17912091847774239135 12633257 1 16415200130191974061 12954195 1 18336823096685242757 13103583 49 14764342756212497732 13402501 40 18343586256483589870 13540713 4 18268130097985227649 13544653 18 17561361747665911192 13673619 4 18340211877151927361 13690498 29 18260833713026290703 13757389 114 17969501498978655125 13782708 43 18271803574986527287 13914758 101 16559033762625906225 13955234 65 17700971304463159944 14123256 34 18201728357674705854 14251751 18 18410856581352217502 14294032 229 17605544450361442109 14347332 77 18186796993879572691 14790565 3 17474949823042785049 14849402 71 13541589061589288634 14950920 106 16271365352489942219 15183329 4 16298386830253446290 15510800 12 17916874496154646574 17870717 6 18335700507739015717 193927 3 17988932154231461092 20374829 77 18409445886226699328 21033650 10 17895476921276844424 21065201 7 18335968814198550777 21267235 1 18187082906306599555 21307412 95 18409160044239401223 21623969 137 17704070694803101822 21682296 61 18201722898892825687 22393880 68 18334850589698517472 2297311 6 18187082880188532003 23379529 103 18191590963366575651 23559900 14 18336818779779204949 2838139 119 14634866436179441054 3004659 81 18260550030863637982 3089732 80 18341897415192193918 314194 84 17275094025555154308 329604 57 18413113870561342444 3737641 26 16127267572100725358 437815 12 18202561787404034121 44062 13 18408882923699573583 46194498 28 18337387266198496492 465052 167 17989212572825461278 484985 159 18200603488464633915 59755656 215 18409440363605794279 59755656 520 18197498412105397593 636775 8 17987813917406566782 6823239 73 18338223955496539320 7918774 8 17988935457045325334 86090 222 17560257872251552390 8863177 126 18272088365419475678 9849439 229 10806844136637495551 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.66 15 2.85 1.45 8.68 0.57 -0.07 13.22 3.4 -3.66 0.02 1 -0.4 3.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1063.686 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 6 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.19 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings 25 0 0 0 1 1 0 0 1 1