214351 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 44 16 8 8 7 7 7 7 6 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 1 1 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 13 13 13 14 15 15 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 26 2 10 13 18 26 8 10 27 11 19 20 9 10 14 25 9 12 15 12 16 30 14 28 29 17 16 31 32 18 21 22 23 33 24 34 35 36 37 25 38 24 39 40 41 42 43 44 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 10 13 -1 3 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 44 1.578 1.6613 6.9419 -1.206 -5.9085 -0.4235 4.2819 -2.3121 -1.7974 -0.1029 -4.5435 -3.6771 2.3772 3.8618 -2.6823 -4.0571 4.6944 6.0609 -6.8738 -6.5226 4.1586 6.539 -8.1059 -7.8837 5.6166 8.3247 -1.2082 1.9503 2.1286 -3.9904 -2.3129 -4.6944 -6.6599 -5.9896 4.9285 3.3871 3.7437 7.5821 -9.0596 -8.6334 5.9371 8.6846 8.8794 8.5354 0.8464 2.321 -1.2113 1.0907 -0.0599 -0.7891 1.2883 0.3929 -0.7765 0.3441 -0.2862 0.6756 -0.0083 0.2141 -1.7319 -1.4693 -0.6534 -0.3995 -0.9149 1.0556 -1.8239 0.6974 -0.3387 0.9078 1.5031 -0.874 1.9962 0.3901 -1.0731 1.6094 -2.6539 -2.2396 -1.8667 1.8833 -2.333 -1.5173 -2.5653 0.9742 -0.7701 1.6205 2.3713 -0.9321 -1.6245 0.0973 0.8393 0.5521 0.7373 0.7996 -0.048 -0.0912 -1.2514 0.3874 -0.1652 0.492 -0.0815 0.4485 -0.5457 -0.5525 -0.6928 -0.6423 0.1286 0.09 -0.5297 0.4748 0.8817 -0.6185 -0.3123 0.3234 -1.2664 0.6429 1.2503 -1.4744 -0.5216 0.8952 -1.1305 -1.0632 -0.993 0.9191 1.4706 1.5946 0.1908 -0.7053 -0.5822 0.637 -1.833 -0.39 1.2157 1.1033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003454F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.4169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 11603983525206938287 10299344 5 18408604764522128191 10319688 140 16154535481248256858 106641 1 12607398910277765893 10670039 82 18341046338349458297 11135609 127 18189617318831436308 11315181 36 16917071083836616891 11408170 108 17532078416604257874 11524674 6 16343702153903910359 11719270 70 17846501417916949102 12236239 1 18334859432619539447 12516196 113 16200434671538154496 12838862 33 17703495628045357359 13533116 47 18334572408898841842 14251752 14 18408603656183299557 14251764 18 18412545414158978805 14251764 46 16128655249868625842 14933364 13 17676207978911739885 15119646 104 18410292480426948258 15183329 4 18202289104330782337 15419008 47 15626221291179806131 15439362 3 17973728266541949100 15849732 13 15554446301700592541 18006028 8 16845574218884837641 19309040 13 16591148460910093846 19841028 212 18263077726513707426 20157964 124 17967254200342546126 21095086 128 17240483624522109747 21150785 3 18335139808728115973 21267235 1 18130227164482179043 21792934 111 18271798021773188184 22224240 67 14476957887596944596 23522609 53 18196681594840058889 23536379 177 18113900463531440589 23559900 14 17845928662526667649 3004659 81 18202284731484557752 3009799 131 16415761920883929395 335352 9 18273493494783758373 3383291 50 16988845016791648999 3411729 13 17344614058858219296 34797466 226 14129064698965541650 350125 39 18342457024330634177 397830 11 15122925439960890855 4073 2 17822579420466492218 4098825 35 17894627024315271029 4325135 7 18409730651517740742 4339292 15 16844999235440895079 5283156 175 18410573972910186082 559249 180 18130785694381821487 5758199 1 7853574617096967373 59755656 215 17418380177362828783 59755656 520 17749105621619855371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.25 25.15 1.63 0.97 4.92 0.04 0.08 -1.75 0.54 -0.71 -0.01 -0.86 0.11 -2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1105.88 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 29 26 6 34 43 45 14 30 38 37 49 50 31 51 9 17 47 1 7 18 11 24 13 33 4 20 12 52 25 44 19 53 3 36 39 27 10 5 40 54 16 32 46 48 41 23 21 42 8 28 15 22 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 0.3 10 0.2 11 -0.02 12 -0.15 13 0.34 14 0.17 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 -0.3 2 -0.5 20 -0.3 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.28 27 0.27 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 5 0.33 6 -0.57 7 -0.62 8 -0.15 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 7 acceptor 3 4 6 10 cation 5 4 6 8 9 10 rings 5 5 19 20 23 24 rings 6 7 14 17 18 22 25 rings 6 8 9 11 12 15 16 rings 26 1 0 1 0 0 0 0 1 2