16582831 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 39 40 41 42 43 35 16 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 1 1 1 1 1 1 2 2 2 2 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 3 4 5 14 11 12 13 15 35 13 16 9 10 13 26 11 27 28 12 29 30 31 32 33 34 17 18 16 19 20 23 36 24 37 21 38 22 39 22 40 41 25 42 25 43 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 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 35 36 37 38 39 40 41 42 43 -6.0623 -3.0565 -3.345 -3.3352 -1.4247 3.2311 3.443 1.077 0.5005 0.5819 -1.022 -0.9421 2.5942 -3.8804 4.5809 4.6872 -4.2027 -4.2083 5.6843 5.9623 6.9456 7.0843 -4.8533 -4.8586 -5.1811 0.6839 0.9186 0.7952 0.9345 1.0048 -1.4344 -1.3817 -1.2393 -1.3649 2.7895 -3.9563 -3.9641 5.5739 6.0807 7.8343 8.0779 -5.0971 -5.1063 -3.6826 2.0183 2.669 2.6727 1.4938 -1.2949 0.9039 0.0075 0.5654 0.8372 0.6573 0.9237 -0.0902 0.4572 -1.0627 0.317 -0.1587 -0.1608 -1.9149 0.8981 -1.3195 0.0617 -1.3927 -1.3949 -2.0108 -1.0126 1.5618 -0.0715 0.3931 1.8494 -0.3528 1.1078 1.5662 -0.0736 -2.1979 0.303 0.2989 -2.9867 1.9702 -1.9445 0.4952 -1.8595 -1.8635 0.0213 0.0098 -1.2498 1.2696 0.0059 -0.1453 0.1002 -0.0737 1.2382 -1.2703 1.1746 -1.2862 -0.0351 0.013 -0.0764 0.0767 1.2223 -1.1936 -0.1331 0.181 -0.0275 0.1267 1.2248 -1.1912 0.0181 -0.197 1.4337 2.0812 -2.2092 -1.221 1.0862 2.1051 -2.1208 -1.4452 -0.2577 2.1742 -2.1471 -0.2529 0.301 -0.0664 0.206 2.1756 -2.1402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FD08AF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.1294 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 11314307239688261849 10595046 47 18410575081038304008 11089746 13 13767927936180145046 11315181 36 18409729552006366309 11445158 3 18059567048916891244 11545043 162 18272364244201330648 117089 54 18046354299543895691 12166972 35 18413111671749661712 12236239 1 17846213312048419528 12596602 18 18202283576876547968 12616971 3 17241064122878738549 12633257 1 16056322868571903815 12895837 130 9511461135001801251 13288520 33 18410292519392494021 13583140 156 17988916726313548333 1361 4 18411982468670408122 13631057 29 18409727383105774275 13782708 43 18335700504019210674 14211702 104 18272940388584825414 14251732 16 18411698812060391752 14359421 15 17823402972658335315 14461889 52 18339353163493550970 14856354 85 16128374925911586957 14931854 50 17531513387338291547 14950920 106 16916788556471930963 15142383 8 8286208236913641058 15183329 4 8214147343728705262 15350500 55 13326037468979718603 15716309 27 18273215296149773498 15876981 60 18261680285261710437 17349148 13 17385452011360279876 17627616 140 17676756609529697635 17780758 139 17775290469713160379 17844677 252 18343585131608223064 18222031 100 17022903445944415116 18335252 98 18342739659096032306 18927931 339 18187373108013062953 19489759 90 17531248339893426480 19958102 18 17022900155530533466 20281389 69 9727632808480830886 20505436 4 17532930494744097897 21054139 6 18040713675779777706 21130935 74 18339356363297310578 21236236 1 18409730638421666883 21623969 137 17846782893009587070 21756936 100 10303817584061820125 22393880 68 17313370267301287597 2303208 19 17989212508443124174 23081809 10 17603591781938918940 23402539 116 17676209026746856796 23522609 53 18123786194131752432 23559900 14 18337662105440243833 23569914 2 10739823619524698054 2838139 119 8142089745122146539 4015057 19 17386020502170205548 4073 2 18338520746600887994 4325135 7 18413388739625020828 484985 159 18411697678542687351 4938544 92 16988575567701605785 5104073 3 18271520901993081392 531348 171 18042962069325252611 5718773 13 18267864076902253999 6328613 192 9151174255470032458 6431902 208 18410292536309249239 7226269 152 8718836391939342383 7495541 125 17917989507870558800 7970288 3 18265897050526355035 9996256 80 18410573977242173950 999808 66 18339647840767796843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.6 18.69 2.82 1.2 19.44 0.9 0.01 12.76 -0.37 -5.28 0.06 -1.43 -0.32 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1054.709 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 13 19 15 20 18 14 3 17 16 12 10 9 11 21 4 5 6 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.11 11 0.36 12 0.36 13 0.01 14 -0.01 15 -0.15 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 3 -0.65 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.85 6 0.03 7 -0.57 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 3 6 7 13 cation 5 6 7 13 15 16 rings 6 14 17 18 23 24 25 rings 6 15 16 19 20 21 22 rings 6 5 8 9 10 11 12 rings 25 0 0 0 0 0 0 0 1 1