5955897 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 38 8 8 7 7 7 7 7 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 1 1 1 1 2 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 22 22 22 9 20 14 22 5 8 32 6 15 21 21 23 10 11 12 13 12 24 13 25 26 27 16 17 18 19 18 28 19 29 30 31 33 34 35 23 36 37 38 1 1 1 1 1 1 1 2 1 2 1 3 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 -1 3 21 23 6 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 30 31 32 33 34 35 36 37 38 -6.7616 6.0679 -1.4999 2.1962 -1.2172 1.057 0.3561 -2.8267 -5.4739 -3.104 -3.8844 -4.4237 -5.2042 5.1185 3.1728 4.6597 4.6043 3.687 3.6314 -6.9661 0.045 6.55 0.2159 -2.2944 -3.7117 -4.5618 -6.0183 5.0156 4.9578 3.3356 3.2373 -0.753 -6.5508 -8.0475 -6.5885 7.0571 5.7543 7.298 1.3969 2.3648 -0.4031 -1.6007 -1.7203 -1.0838 -4.5949 0.0512 0.9567 1.4206 -0.8618 1.8722 -0.4103 1.392 -0.6023 0.9526 0.8343 -0.0446 -0.1629 2.8073 -2.0113 2.8913 -3.4441 2.1445 -1.9335 2.9466 -1.1278 1.3422 1.1724 -0.3813 -0.5916 0.2808 3.3186 2.9783 3.2219 2.1235 3.3925 3.653 0.0175 -0.3037 -0.001 -0.0203 0.0564 -0.0205 0.162 0.0033 0.0139 -0.0624 0.0744 -0.057 0.0796 -0.234 -0.0913 1.0078 -1.4046 1.0792 -1.3333 -0.0535 0.0455 0.9317 0.1103 -0.1179 0.127 -0.1104 0.1348 1.9555 -2.375 2.0512 -2.251 -0.0517 0.8217 -0.0401 -0.9943 1.5257 1.4933 0.6884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005AE13900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.3856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12342043 65 11891593742852452052 12403259 118 17822582736012166294 12596602 18 17313103076832195201 12633257 1 15502381166213176322 12760667 363 9583528624131980967 12788726 201 17391652346719912082 13673619 4 11891322150558313036 13955234 65 18118970187457925451 14123256 34 9655579625268989765 14341114 328 16660369211715876574 14461889 52 18113912537713457339 14528608 73 18342737395300062359 14565420 104 18334010562519842147 14931854 50 17847068774475329648 15885798 251 9151176445739719174 17980427 23 17603873342546457423 18222031 100 9079112271627121558 20715895 44 18411701023958448008 21033648 29 18340483465024505448 22950370 63 9655577426298416666 23522609 53 9654457148620491346 23559900 14 17979348656476504683 245318 6 17605578718829038117 270888 7 18411135857342647624 2748736 6 18410003338843989061 2838139 119 18271801380579667700 2916195 48 18342176712809700884 3246875 12 18410576223467988883 3472631 163 18343302586846760252 34797466 226 17917718972338906053 351380 3 10303816475269388468 44249763 50 17631437029095741314 5104073 3 18040155106460825211 5219985 13 18410855473129452910 543368 44 18343021078285920185 56633871 153 11386368166273171633 59682541 52 16988572260355365068 6327066 14 18411135874564598092 636775 72 18053939834695662888 67856867 119 18191583060695511147 77188 2 17473543551612632662 7808743 9 18265892635093330746 8863177 126 11742967297022305093 960060 61 12895066340750002722 9849439 229 18410567405594012754 9981440 41 18261118486670468355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.69 18.18 3.89 0.92 7.28 3.28 -0.11 -21.61 0.51 -0.73 0.46 -1.44 -0.23 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 8 10 6 4 5 11 7 2 12 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.77 22 0.28 23 0.45 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 32 0.4 4 -0.18 5 -0.49 6 -0.21 7 -0.56 8 0.1 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 7 acceptor 3 5 6 21 cation 6 14 15 16 17 18 19 rings 6 8 9 10 11 12 13 rings 23 0 0 0 1 1 0 0 1 1