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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 5.1062 -4.6995 0.1158 -2.6867 3.275 -1.1778 -3.077 -1.9865 0.3368 1.1698 1.215 -0.1163 -0.9155 2.588 2.5299 -2.1463 -2.46 -1.1099 5.2942 4.5627 -2.4737 6.7817 5.7487 6.989 -3.3682 -0.9407 -0.2685 -3.0341 -0.8142 -2.1786 -1.903 -2.4014 -4.093 -3.862 1.3765 0.6947 0.6095 1.3586 -0.5375 0.7325 3.0926 2.4213 2.505 3.1534 -2.967 4.7395 -4.0595 5.9832 5.1169 6.9898 7.3285 6.8499 7.9272 -3.0893 -3.3394 0.803 -4.1011 -0.1563 -2.8807 -5.261 -0.8656 -2.5044 -2.2804 -1.791 -4.3968 -4.6603 -4.3245 -4.0148 -4.5026 -4.1907 1.0725 -1.2731 -3.9048 5.9514 -0.0584 -2.0199 1.1446 -3.793 0.0025 0.6734 -0.1319 -1.4099 0.8025 -0.7523 0.0082 0.1891 -1.2706 2.1952 0.3517 0.4926 2.376 0.7595 -1.0626 -0.3951 -1.5991 -3.2831 3.3263 3.6218 4.5783 4.7227 -5.0769 -6.2154 6.0336 -6.0557 0.8646 -0.7157 0.6754 1.7241 -1.3268 -2.0928 0.567 -1.0142 -1.8079 -0.7104 -1.5181 0.8667 0.9694 -1.7281 -1.5999 1.7601 0.6221 -0.102 -0.9471 -1.0469 -2.6705 3.2451 3.6654 5.4417 -3.3246 -1.495 -5.2655 -5.0104 -7.1621 -6.2807 5.4518 5.7619 7.0815 -5.1656 -5.9765 -6.9242 1.633 1.1121 -0.0566 -0.8582 0.769 0.3709 -0.0923 -0.971 0.6866 1.8136 -0.5879 1.1986 0.3566 -0.3231 2.0262 0.2019 0.2811 0.0686 -0.6634 0.6807 -0.1872 -0.7075 -1.0801 -1.7099 1.4645 -0.2089 -0.0229 -0.4953 -0.3312 -0.5591 -1.6297 -0.7475 -1.0809 -0.3504 -1.0215 -1.3577 2.7571 1.5747 2.2098 1.2845 2.7808 2.4037 -0.045 -1.2527 -0.6562 -1.4632 -0.2529 -0.2409 -1.7913 -1.0958 0.2326 -2.7569 -1.6141 2.3687 1.6908 0.131 -0.6758 -0.3954 -1.0191 1.8743 -1.9265 -2.5426 -1.2864 0.1609 -1.9578 -0.1842 -1.2985 0.2678 -1.2345 0.2293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967D1300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.3266 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18195817258071224888 10411042 1 18191034593487122603 11049842 53 17762321536563037746 11062273 23 18411135818545602504 11069576 57 16831206092833127391 11477941 20 18195536024473137276 11488393 25 16894831536423919562 11763715 3 18119541083284720254 12788726 201 18186802491326793136 13540713 4 17395879570045261433 13617811 41 18335431200172559239 13690498 29 18199195160521087454 13692115 46 18337405880607616903 13757389 114 18411146852395485701 13761468 95 17823412696267821836 14114211 68 17836647418299240921 14117953 113 18340481275377525183 14675019 173 18050289460170064027 14910302 57 18201438121244123842 14955137 171 18045799032848220675 15198563 99 18267585882657513958 15230672 131 18120663431903293358 15297060 5 18124883352597387704 15439362 3 17544197073833578964 15775530 1 17832722175131210739 15878777 1 7841006249897967786 15950262 2 15577218158210951357 15968369 26 17471284063917211559 19304144 158 18270965761108504988 21033650 10 18260277343764808688 21133410 127 17103977907304589612 21796203 349 17612352862029405091 21927370 108 17976250563094593890 22122407 14 15068633655898728644 23559900 14 17988365979227151274 23576562 1 18046902968988656831 24771750 20 17760937242485449830 255183 451 17765719405018081166 4461854 278 18341067263619788803 53794403 172 17471291756209498149 6058803 2 18041827451573971946 6700243 42 17840346425144487060 70251023 43 17618508022189105043 7808743 9 18116997689451868784 9981440 41 18194105322904501769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 11.21 9.67 1.46 25.8 2.17 -0.36 -0.77 3.38 -21.16 5.53 0.95 0.33 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1401.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 362.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 29 16 27 13 28 10 3 18 26 9 21 22 8 4 5 24 14 11 23 15 30 7 6 19 25 12 17 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 0.05 2 -0.68 20 0.58 21 -0.15 25 0.28 26 0.69 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 47 0.27 5 -0.66 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.66 60 0.4 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 4 19 22 23 24 rings 5 7 13 16 18 21 rings 6 18 21 27 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 34 1 1 0 0 0 0 0 1 2