tests/docking.html

<!DOCTYPE html>
<html>
    <head>
        <title>Docking Example</title>
<meta name="apple-mobile-web-app-capable" content="yes">
<meta name="viewport" content="width=device-width, initial-scale=1.0, maximum-scale=1.0, minimum-scale=1.0, user-scalable=no, minimal-ui">
        <script src="../build/3Dmol.js"></script>
        <style>
        	* {margin:0; padding:0}
        </style>

        <script>
            var glviewer = null;


            $(document).ready(function() {
                
                try {
                    
                    glviewer = $3Dmol.createViewer("gldiv", {defaultcolors: $3Dmol.rasmolElementColors});                    
                    glviewer.setBackgroundColor(0xffffff);
                    var rec = glviewer.addModel($('#rec').val(),'pdb');
                    var lig = glviewer.addModel($('#lig').val(),'pdb');
                    rec.setStyle({}, {cartoon: {}});
                    lig.setStyle({}, {stick: {radius:0.15}});
                    glviewer.addSurface($3Dmol.SurfaceType.MS,{colorscheme: 'whiteCarbon',opacity:0.95},{model: rec}, {model: rec});
                    glviewer.zoomTo();
                    
                    var sdfs = $('#docked').val().split('$$$$\n');
                    var sdfmodels = [];
                    for(var i = 0; i < sdfs.length; i++) {
						if(sdfs[i].length > 0) {
							var m = glviewer.addModel(sdfs[i],"sdf");
							m.setStyle({},{stick:{colorscheme:"greenCarbon"}});
							m.hide();
							sdfmodels.push(m);
						}
					}
					
					var currmol = 0;
					var display = function() {
						sdfmodels[currmol].hide();
						currmol = (currmol+1) % sdfmodels.length;
						sdfmodels[currmol].show();
						glviewer.render();
					};
					setInterval(display, 500);
                    glviewer.render();
                    
                    
                }
                
                catch (e) {
                    console.error("Could not instantiate viewer from supplied url: '" + e + "'");
                }

                
            });
        </script>
    </head>    
    <body>
         <div id='gldiv' style="width: 100%; height: 100vh;"></div>       
<textarea style="display: none;" id="docked">
 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.9063   24.9584   25.9808 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7041   24.1561   26.7625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3137   24.9723   28.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6843   25.1844   28.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7356   26.0149   27.8889 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1258   25.0806   26.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113   23.9905   25.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   22.8071   25.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   21.8496   25.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   22.8588   24.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   24.2052   28.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504   26.3491   28.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497   25.1328   29.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738   25.9109   30.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   26.6958   30.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8370   27.7677   29.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0139   28.6064   30.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2228   27.7337   31.8944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0305   26.5789   32.5223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6985   25.8368   31.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   28.5919   29.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   29.2876   28.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   29.0778   27.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   30.3429   27.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   28.5816   33.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576   29.3423   30.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   25.5825   33.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   25.6243   32.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   24.2063   24.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6273   24.3604   21.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9008   25.5399   22.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2417   25.2652   23.6700 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7494   24.8542   23.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4797   23.8858   22.2544 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1783   24.4097   21.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   25.7246   22.4745 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9478   26.9262   22.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285   27.8881   22.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4231   26.8477   22.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163   26.4191   24.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2627   24.7279   20.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   23.7807   21.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   24.6034   22.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-8.38766

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.3700   27.1632   29.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9596   27.2558   29.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8025   26.6615   28.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1649   25.2439   28.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6181   25.3309   27.6134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9221   25.7676   28.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924   28.6367   29.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   29.1060   30.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   28.4577   31.8311 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   30.5118   30.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800   26.6026   28.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   23.9696   27.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   23.9292   25.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   24.4653   26.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   24.7111   25.7377 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9539   24.2139   25.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5792   24.7319   24.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6295   24.5738   23.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1598   24.9605   23.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6964   24.3281   24.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452   24.7862   26.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950   24.4454   27.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099   23.4994   26.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5403   25.3965   28.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987   25.4428   22.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7703   23.9638   24.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   24.4634   22.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   23.6359   21.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667   27.7470   30.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   27.3592   33.5889 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210   26.6910   33.7060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5918   27.1244   32.5450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7874   26.9192   31.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3111   27.3413   31.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3210   26.7429   32.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   27.0520   35.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   26.2226   36.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   25.1874   36.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   26.7900   37.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   26.3454   32.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   26.8703   34.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   26.8404   30.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411   25.6027   29.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-8.23042

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5697   27.3380   28.5243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2157   25.7502   28.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5273   25.0081   27.8839 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0657   25.8470   26.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3954   27.3662   27.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0675   27.9858   27.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   25.1193   29.4999 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   25.0740   30.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   25.4664   30.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   24.4845   31.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988   23.6523   27.5351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   28.0658   25.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   27.8072   24.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935   25.3223   26.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582   24.8619   24.7824 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6973   24.4227   23.7774 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3545   23.7899   22.5922 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5746   24.6223   22.0962 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4975   25.1486   23.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7193   25.7845   24.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   23.4094   24.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   23.0722   24.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   23.7238   23.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   21.7958   24.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4085   23.7808   21.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   23.7321   21.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486   26.2177   22.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   25.6475   22.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   28.0428   28.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   30.1624   32.1470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6359   29.3016   32.5345 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3198   28.3334   31.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2621   29.1328   30.0650 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3510   30.1898   29.8319 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4163   31.0363   31.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   28.5959   33.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   28.2691   34.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   28.5674   34.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   27.5094   35.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   27.6958   31.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   31.0452   33.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   31.1070   28.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   30.4557   27.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-8.13124

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9109   25.0463   26.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3931   24.4184   26.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4358   25.4928   27.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1326   25.8915   28.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5928   26.5205   28.2806 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4251   25.3739   27.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   24.0465   25.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   22.9940   24.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   22.2609   25.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   22.8794   23.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385   24.9006   27.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317   27.0535   29.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425   26.1233   30.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966   26.8809   29.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   26.9087   30.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2154   28.0788   31.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1367   27.8375   32.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8240   27.3320   31.5323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0246   26.2561   30.4448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0374   26.6730   29.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   28.1014   31.8547 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   29.2191   31.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   30.1508   31.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   29.1443   32.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0367   26.7315   32.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   29.0864   32.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   26.0665   29.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   27.1532   29.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   24.0457   25.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   26.5894   24.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2605   25.8824   23.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9661   25.2168   24.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2387   24.3605   25.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1202   24.9925   26.3969 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3368   25.5082   25.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0412   26.8716   22.5319 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511   27.0034   21.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7923   26.3614   21.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896   28.0289   20.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4558   24.3200   23.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105   27.1547   24.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5746   24.0066   27.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892   23.6316   28.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-8.05080

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.9441   26.6243   29.5202 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7333   26.1466   28.5172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2183   24.8939   27.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5809   25.3595   27.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6664   25.7581   28.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1579   27.0264   28.7790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   25.7952   29.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   26.6542   29.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   27.7616   29.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2980   26.0415   30.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   24.5605   26.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997   26.0124   27.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705   27.0554   26.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   24.3504   26.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5705   24.1651   24.8582 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4171   24.0512   23.8657 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9430   23.6577   22.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2044   24.4845   22.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2354   24.6675   23.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5797   25.1120   24.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   22.9581   24.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   22.8566   24.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   23.7351   23.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   21.5247   24.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   23.8017   21.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   23.9215   21.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499   25.7507   22.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363   25.2516   22.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   27.7935   30.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   31.8801   30.9522 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3846   31.5208   29.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0923   30.0429   29.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0934   29.2383   30.1907 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3600   29.7851   31.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6779   31.2200   31.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   32.3515   28.7986 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   32.7585   27.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   32.5021   26.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   33.5358   27.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   29.5805   27.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   33.2711   30.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   29.1363   32.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085   28.2097   31.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.95888

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.3566   27.3127   28.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9570   25.7251   28.5143 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2219   24.9395   28.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6883   25.7188   26.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0746   27.2449   27.0799 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7777   27.9013   27.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   25.1534   29.7819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379   25.1011   30.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   25.4374   30.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   24.5824   32.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   23.5786   27.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   27.8847   25.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6654   28.8583   25.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   25.1452   26.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   24.6959   26.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2954   24.8342   25.4416 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5314   24.1382   25.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8468   24.4727   27.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6243   24.4547   28.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5594   25.2214   27.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   24.1595   24.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3113   24.8484   23.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   25.9766   23.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997   24.0350   21.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902   23.4790   27.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406   24.5925   25.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414   25.1143   29.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1258   24.5442   30.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   28.0595   29.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   30.3522   32.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8546   29.4777   32.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4376   28.4548   31.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1962   29.1942   30.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2172   30.2678   29.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3993   31.1663   30.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   28.8339   33.8604 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   28.7857   34.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348   29.2897   35.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   28.0317   36.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   27.7923   31.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   31.2857   33.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   31.1268   28.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   30.4520   27.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.89075

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.4462   27.0406   31.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7685   26.5502   29.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7172   25.5026   28.9967 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1070   26.2357   28.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6447   26.6154   30.4180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7492   27.7070   30.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   25.9338   29.8590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   26.5600   29.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   27.6667   29.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   25.6968   29.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057   25.1804   27.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513   27.1398   30.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687   25.9568   30.5401 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   25.4541   28.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146   25.1007   26.9959 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0205   24.5249   26.8545 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3805   24.4189   25.4067 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2195   23.8074   24.5667 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8172   24.3549   24.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6078   24.3223   26.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206   25.5336   27.5815 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   25.2379   27.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254   24.1494   28.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0211   26.4254   28.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   24.1003   23.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5205   23.5453   25.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7213   23.4842   24.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   23.4818   25.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   28.0127   31.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   26.9494   35.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8093   26.2948   35.0580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8435   26.4714   33.5542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1235   27.9816   33.2353 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1958   28.6868   34.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9016   28.4089   35.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   24.8691   35.4376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7308   24.3014   36.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632   24.9267   36.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   22.8390   36.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   26.1376   32.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   26.7499   37.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   30.1874   33.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   30.6667   32.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.74938

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.4113   26.5301   27.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3018   26.4513   28.7113 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3348   26.5817   29.9299 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5299   27.8973   29.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6869   27.7974   28.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7116   27.8244   27.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361   25.1870   28.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3521   25.0416   28.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9726   25.9013   28.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120   23.6916   28.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191   26.6629   31.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959   29.0001   28.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   28.5755   28.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   28.2554   30.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   27.5779   31.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9246   27.9566   33.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1456   27.0239   33.9744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7023   26.7979   33.4328 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6093   26.5789   31.9085 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483   27.5929   31.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4347   27.8093   33.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892   28.4427   34.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   29.3513   34.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   27.8580   34.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   25.5980   34.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   27.6138   35.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   26.7089   31.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   27.1914   32.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3154   26.3815   26.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   24.6152   22.6785 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5119   23.8523   23.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7671   24.7016   25.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2493   25.2132   25.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7752   25.7104   23.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4550   24.6811   22.7641 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   23.5107   23.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   22.5070   24.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   21.8325   25.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   22.3962   24.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   23.9660   26.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   23.7277   21.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726   25.8971   23.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413   25.5127   25.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.70108

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.6895   26.5850   25.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5601   26.6303   27.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7821   27.4979   28.3725 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5147   28.8439   27.6058 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6219   28.6306   26.2880 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5207   27.9263   25.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709   25.2942   27.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8949   24.9153   28.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8085   25.6083   28.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8368   23.5454   29.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6047   27.6649   29.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414   29.9622   25.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7777   29.8719   25.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127   29.8491   28.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291   29.9280   29.2371 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4407   30.7178   28.6966 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4060   30.8699   29.7660 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1507   29.5288   30.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4240   28.7357   30.8773 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2701   28.6220   29.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   32.0756   28.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   32.8757   27.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   32.4787   26.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9285   34.2947   27.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   29.8114   31.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   31.2713   29.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   27.3075   31.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   26.3722   30.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   25.7448   24.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   24.4742   22.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4381   23.7995   23.5355 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2667   24.5190   24.5793 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7325   24.6641   24.0398 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8988   25.0699   22.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0384   24.1833   21.7615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020   23.8133   23.8763 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   22.8482   24.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   21.9306   24.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   23.1145   24.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   23.7968   25.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   23.7134   21.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3077   24.8955   22.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497   25.4541   22.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.62088

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.6551   26.8290   27.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4403   26.6675   28.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3794   26.6730   29.9395 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5541   27.9843   29.6746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8213   27.9680   28.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9229   28.1093   27.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   25.4201   28.8697 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531   25.3435   28.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   26.2613   28.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300   23.9867   28.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   26.6817   31.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   29.1517   28.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   28.7601   28.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   28.2313   30.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   27.7802   31.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4087   26.4444   32.0971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9332   26.2424   33.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0386   26.5948   34.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8193   27.8915   34.2420 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2614   27.8936   32.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   26.5710   31.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   25.7636   30.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   25.1341   29.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   25.7478   29.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   26.7774   35.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   24.8512   33.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   27.9867   35.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   28.6511   36.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   26.7989   26.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007   24.7887   22.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3944   23.9802   24.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4445   24.8777   25.2286 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8267   25.6194   25.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3390   26.1739   23.9088 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2415   25.0916   22.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   23.4119   23.8073 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   22.4096   24.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   21.9158   25.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   22.0497   24.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3486   24.1463   26.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447   23.8549   21.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   26.5977   23.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630   26.5937   25.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.60530

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.8531   24.1851   26.8565 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6590   25.4521   27.5241 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591   25.8275   28.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4532   26.0212   28.4610 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8050   24.6811   27.8583 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4507   24.5221   26.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642   25.1342   27.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0814   26.0250   27.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9147   27.0902   27.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4103   25.5083   28.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5652   27.0255   29.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   24.8668   27.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   23.8884   26.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   26.4143   29.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   27.6433   30.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9137   27.5350   31.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4350   28.9031   31.4910 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6171   29.8461   31.8664 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8393   29.7574   30.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2093   28.3899   30.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   26.7734   30.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   26.0938   30.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   25.7886   31.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   25.7979   29.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   31.2376   31.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   28.7860   32.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592   30.4329   31.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971   29.4760   31.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242   23.8068   25.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596   24.1698   21.4969 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7602   25.2441   22.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8076   24.8769   23.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3500   24.5536   24.2254 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4765   23.7068   23.2887 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5541   24.3070   21.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1141   25.3540   21.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041   26.5181   21.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   27.5063   21.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700   26.3637   21.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   25.9485   24.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   24.6197   20.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   23.6963   23.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   22.5164   24.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.54596

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.2780   24.9826   26.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7163   24.5268   26.3459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7916   25.5463   27.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3607   25.5721   28.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8857   26.0725   28.6030 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6610   24.9603   28.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503   24.5004   24.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   23.4508   24.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480   22.4602   24.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   23.6958   22.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   25.0728   27.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160   26.2570   30.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1940   27.7331   30.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   26.4482   29.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   27.7510   29.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6041   28.3858   30.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7735   29.6066   30.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3730   30.5016   29.3828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8685   29.7338   28.1397 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7032   28.6439   28.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   27.2970   31.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692   27.2526   32.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   27.8331   33.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   26.4156   33.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   31.4340   28.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   30.3808   31.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7369   30.6152   27.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343   30.3458   25.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588   24.0381   25.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096   26.7031   24.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4387   26.0028   23.5028 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1854   25.2868   23.9617 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5409   24.4117   25.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4491   25.0477   26.2763 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6189   25.6167   25.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416   27.0078   22.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970   27.1872   21.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503   26.5766   21.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617   28.2189   20.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6600   24.3962   22.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2782   27.3179   24.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9797   24.0541   27.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   23.5323   28.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.47109

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.0109   26.8131   26.4567 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8447   26.8866   27.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9077   27.4904   28.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3987   28.8299   28.3177 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5741   28.5807   26.9623 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5980   28.1502   25.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981   25.5653   28.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5974   25.1762   28.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402   25.8443   27.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   23.8301   28.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735   27.6955   30.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550   29.8677   26.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263   29.8675   26.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   29.6062   29.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   29.3594   30.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0652   30.5666   31.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2521   30.1076   32.2050 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2292   29.0049   31.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7893   27.9160   30.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4752   28.5229   29.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   31.2630   31.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   32.5910   31.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   33.2426   30.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369   33.1277   32.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   28.3138   33.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   31.2353   32.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   27.0872   30.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   27.6284   30.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   26.2190   25.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7519   24.4612   22.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4080   23.8503   23.7218 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9770   24.7248   24.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4850   25.0125   24.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8371   25.3471   23.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2177   24.3173   22.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   23.7119   23.8404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   22.7413   24.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   21.9367   25.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   22.8456   24.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   24.0923   26.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   23.5582   21.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3199   25.3129   22.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1492   25.0712   23.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.45489

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.1848   25.5635   26.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   24.6325   27.2546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9614   25.4903   28.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9169   26.0431   29.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0919   26.9609   28.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9823   26.0084   27.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   24.1492   26.0990 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   22.8912   25.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   22.1285   26.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   22.5913   24.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196   24.6422   28.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   27.6112   29.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417   26.5086   30.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469   26.8664   30.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017   26.7844   31.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1638   25.5327   32.1506 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7086   25.7107   33.5641 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8327   26.3100   34.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6190   27.4741   33.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0399   27.1151   32.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   25.4132   31.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   26.3536   31.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   27.1490   31.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   26.2804   29.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   26.8381   35.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   24.4157   34.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   27.7723   34.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   28.2073   33.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   24.7675   25.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0703   24.7236   23.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1156   25.9921   23.9754 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2048   25.8071   25.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8050   25.3161   24.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7981   24.2414   23.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7123   24.6887   22.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100   26.2465   24.3874 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0096   27.4833   24.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   28.4195   24.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236   27.4777   25.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   27.0281   25.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322   25.0101   21.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   24.0469   22.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   24.7107   21.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.39515

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.4318   27.5548   28.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9135   27.7588   27.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0502   26.7584   26.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6999   25.3670   26.8618 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2057   25.3229   27.4491 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2535   26.1963   28.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   29.1214   26.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2945   29.7814   26.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248   29.3350   27.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823   31.1120   26.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946   26.8265   25.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   23.9232   27.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   23.6171   27.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7895   24.2446   25.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314   24.0361   24.5024 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6535   24.0283   23.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9642   23.5961   22.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2319   24.3108   21.7142 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4131   24.3976   22.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9588   24.8926   23.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   23.0160   24.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   22.9209   24.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   23.7683   23.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   21.6370   24.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223   23.5740   20.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   23.9531   21.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4658   25.3890   22.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   24.7788   21.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   28.5153   29.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   30.0997   32.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8205   28.5688   32.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8886   28.0122   31.2085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9248   28.8796   29.9019 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8281   30.4026   30.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6795   30.6809   30.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   27.9412   33.4619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   26.8200   33.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   26.3136   33.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   26.3473   35.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   26.6608   30.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   30.5207   33.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693   31.1321   28.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   30.2216   27.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.37416

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5421   27.6345   27.8271 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1373   27.8847   27.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5873   26.8899   26.4064 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1348   25.4879   26.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5452   25.3970   27.1648 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2767   26.2707   28.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   29.2532   27.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   30.2067   27.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493   30.0230   28.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   31.4894   27.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   27.0000   26.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   23.9871   27.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   23.8630   27.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   24.3694   26.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   24.1387   24.6698 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5109   24.0646   23.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9330   23.6177   22.3879 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2082   24.3703   21.9032 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3145   24.5225   22.9677 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7562   25.0239   24.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5919   23.0316   24.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   22.9090   24.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   23.7451   23.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   21.6113   24.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053   23.6304   20.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   23.9143   21.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595   25.5448   22.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3551   24.9783   21.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018   28.5892   28.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   29.4587   32.7179 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3129   28.8985   32.6693 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8071   28.8908   31.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7209   28.2033   30.3385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2555   28.5771   30.6034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0170   28.4456   32.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   29.7161   33.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   29.2180   34.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796   28.1006   34.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879   30.2486   34.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196   28.1405   31.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   29.3995   34.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   27.6628   29.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   26.3141   29.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.35187

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9771   28.3668   29.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5836   27.0308   28.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8915   26.4430   27.8188 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5334   27.6688   27.0730 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8898   28.8747   28.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5730   29.4269   28.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   25.9980   29.2595 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   25.4021   30.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   25.6159   30.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   24.4658   31.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387   25.3642   26.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   29.9356   27.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637   30.1577   26.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   27.3567   26.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017   26.3259   26.4072 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0448   25.5453   25.1188 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9694   24.4008   25.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1880   24.8353   26.2559 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8409   25.7538   27.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0117   26.8319   27.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   25.0523   24.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   24.6786   23.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092   24.9797   22.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238   23.8419   23.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217   23.6401   26.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738   23.9218   24.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887   26.4040   28.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7818   25.5320   28.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   28.9146   29.9170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   28.8458   33.9002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4818   28.2026   33.6648 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2675   27.9843   32.1814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   29.3200   31.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8476   30.0876   31.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7844   30.2172   33.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989   26.9364   34.4188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270   26.5737   35.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   27.2693   35.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   25.2272   35.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   27.6490   31.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   29.0288   35.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   31.4873   31.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168   31.6687   30.0648 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.24022

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.0795   26.7511   26.7179 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0763   27.2108   27.9408 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1973   27.6930   29.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2494   28.7682   28.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3180   28.1497   27.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2506   27.8698   26.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347   26.1138   28.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770   24.8882   28.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3527   24.6496   28.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5451   23.8953   29.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   28.2346   30.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   29.1690   26.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   29.0766   27.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   29.3992   29.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   29.3308   30.8589 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4785   28.0139   31.3919 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0355   28.1889   32.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0911   28.9656   33.6523 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7036   30.1950   32.9496 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1385   29.8401   31.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   27.7012   30.4703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   26.4577   30.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   25.5231   30.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   26.4074   29.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   29.4611   34.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   26.8828   33.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475   30.6882   33.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   30.0631   34.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   26.2691   25.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   24.5298   22.4601 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4634   23.9069   23.8317 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0121   24.7743   24.9455 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5242   25.0689   24.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8985   25.4161   23.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2959   24.3914   22.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   23.7632   23.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   22.7691   24.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   21.9479   25.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   22.8714   24.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   24.1315   26.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   23.6327   21.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3857   25.3884   22.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949   25.1177   24.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.23915

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7915   26.7016   26.3120 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5717   26.8997   27.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5915   27.5842   28.7486 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994   28.8609   27.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3270   28.4927   26.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3890   27.9910   25.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156   25.6241   28.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   25.2841   28.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761   25.9567   28.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245   23.9850   29.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111   27.8950   29.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   29.7307   26.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   29.5896   24.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   29.6984   28.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   30.5407   29.9192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0079   31.4461   30.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3017   32.3819   31.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9585   31.6440   32.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0604   30.6338   32.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5939   29.7719   31.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251   32.2053   28.8439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   32.1843   28.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   31.3764   28.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   33.2910   27.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   32.6332   33.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   32.9479   31.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   29.7204   33.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   30.3329   34.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7033   26.0312   25.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770   24.4429   22.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1989   23.7361   23.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7986   24.5463   24.7383 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2877   24.8815   24.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5752   25.3177   22.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9373   24.3358   22.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   23.5639   23.7747 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   22.6108   24.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   21.8477   25.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   22.6759   24.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   23.8296   25.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   23.5948   21.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   25.3285   22.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8973   24.6432   23.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.15722

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5704   27.6011   29.3442 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2307   25.9992   29.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3825   25.3191   28.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4816   26.1844   27.0930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8541   27.7163   27.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6343   28.2737   28.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   25.3416   30.5127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   25.1392   31.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   25.5504   30.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620   24.3449   32.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   23.9503   28.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   28.4490   26.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   29.6440   26.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   25.7179   26.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266   25.1494   26.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8059   25.5931   25.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0467   24.7609   25.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5531   24.5992   26.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4503   24.3047   27.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3722   25.2307   27.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0500   25.3619   23.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   24.2003   23.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   23.2227   24.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   24.3015   22.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926   23.4738   26.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0789   25.4263   24.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591   24.4999   29.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389   23.4171   29.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   28.2478   30.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   29.6346   33.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2332   29.0565   33.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6485   28.3003   32.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7315   29.2139   31.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0329   30.0004   31.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3485   30.6900   32.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   28.1885   34.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   28.0231   35.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   28.5949   35.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   27.0531   36.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   27.9703   32.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   30.3390   34.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   31.0668   30.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   31.0010   29.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.09242

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.7305   26.5361   25.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6727   26.7829   27.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9389   27.7840   27.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6134   29.0066   27.0231 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6552   28.6039   25.7987 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5124   27.7785   24.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9309   25.5415   27.7461 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362   24.9205   27.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0345   25.2925   27.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1907   23.7363   28.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   28.1191   29.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   29.8371   25.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   30.0460   25.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   30.1092   27.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9163   30.2876   28.7174 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2952   31.0955   29.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2055   30.9992   30.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7984   31.1995   30.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5808   30.4563   29.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6752   30.7095   28.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894   30.4400   30.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817   31.0797   31.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   32.2275   31.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226   30.1813   31.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   30.6989   31.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   32.0447   31.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   30.9637   28.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   31.6062   27.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055   25.5701   24.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229   24.4226   22.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3364   23.7395   23.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2170   24.4197   24.4626 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6713   24.5225   23.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8101   24.9391   22.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8988   24.0903   21.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   23.7967   23.8162 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   22.8473   24.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   21.9099   24.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   23.1574   24.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   23.6814   25.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   23.6985   21.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1978   24.7241   21.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021   24.0526   20.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.07909

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.8138   26.1176   30.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9502   27.5382   31.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3688   27.3405   32.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9335   26.7539   32.6052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9776   25.3477   31.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4057   25.6972   30.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   27.9815   31.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   29.0011   30.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   29.5447   30.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   29.3498   31.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   28.6141   33.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   24.7454   31.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   23.9346   33.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   26.5080   33.8198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   27.1836   34.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8199   26.5958   35.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3798   27.2815   36.5501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2929   28.8285   36.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1989   29.3073   35.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3887   28.6042   34.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   25.1133   35.6988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   24.1192   36.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   24.2812   37.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   22.8249   36.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   29.4060   36.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   26.9880   37.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   30.7810   35.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   31.1922   33.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   26.2885   29.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   24.6508   25.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4513   23.9412   26.2450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8459   24.7652   27.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9789   25.1290   28.3845 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3304   25.5681   27.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7235   24.5721   26.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   23.7408   25.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   22.6742   25.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904   21.8346   25.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   22.7260   23.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   24.0516   28.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168   23.7897   24.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373   25.6072   28.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9327   25.6509   30.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.06170

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.3554   26.4083   28.6442 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2173   27.0718   29.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2563   27.2917   31.0866 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0657   28.1129   30.4709 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3072   27.3101   29.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2705   27.2975   28.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251   26.2118   30.3049 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   26.6744   30.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7936   27.7934   30.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610   25.6194   31.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   28.0063   32.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   28.0570   28.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   27.3313   29.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316   28.4742   31.4342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   27.8468   32.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347   28.7202   33.3135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8473   27.9790   34.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4468   26.5139   34.1703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4328   25.7758   33.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7402   26.5915   32.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   29.9511   33.7118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   31.1325   34.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   31.3891   33.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5050   32.0472   34.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   25.7301   35.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   28.6514   35.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   24.5016   32.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   23.6498   33.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   26.1729   27.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   24.1987   23.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6338   23.7107   25.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7239   24.6645   26.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2379   24.9000   26.5824 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1932   25.1063   25.3982 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9467   24.0188   24.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   23.6062   24.5612 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   22.6712   24.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   21.8711   25.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   22.8063   24.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093   24.1423   27.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   23.2285   22.9012 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498   25.0251   25.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2193   23.6387   25.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.05714

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.4467   26.6279   28.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2206   27.1135   29.5125 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1454   27.4839   30.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2173   28.5098   29.8356 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5106   27.8681   28.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6114   27.7003   27.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   26.0664   30.0609 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   26.0825   29.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077   26.8969   29.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205   24.9712   30.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   28.0491   31.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   28.8263   27.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   28.5860   28.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   29.0354   30.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   28.9108   32.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1076   27.5515   32.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   27.6623   33.8013 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3667   28.4697   34.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949   29.7495   34.2016 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6162   29.4557   32.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   27.2024   31.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257   25.9629   30.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   25.1635   30.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   25.7237   30.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   28.8957   35.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   26.3333   34.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   30.2873   35.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   30.9459   36.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567   26.2509   27.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   24.1677   23.6595 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7492   23.7043   24.8524 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8805   24.6925   25.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4051   24.9517   26.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3056   25.1325   25.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0285   24.0152   24.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   23.5723   24.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   22.6966   24.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831   21.9701   25.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   22.7920   24.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   24.1992   27.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   23.1668   22.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   25.0760   25.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   23.8435   26.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.04134

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9012   26.7221   30.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1429   26.4220   29.3799 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9899   25.3814   28.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4275   26.0166   28.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0397   26.2116   30.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2419   27.3132   30.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   25.8822   29.5714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654   26.6367   29.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   27.7844   29.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   25.8562   29.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132   25.2258   27.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4772   26.6428   29.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3163   25.4106   30.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118   25.2274   27.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8856   25.0921   26.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2328   24.4062   26.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6552   24.5419   24.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4843   24.2316   23.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1278   24.8516   24.2319 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8430   24.5711   25.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897   25.1539   27.1846 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   24.6439   27.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6015   23.5190   27.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3270   25.6528   28.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   24.7649   22.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074   23.5900   24.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833   24.2353   23.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   22.9805   24.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   27.6864   31.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478   29.5709   33.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3415   28.5957   34.5362 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4551   27.7256   33.6694 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6575   28.6503   32.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4331   29.7955   32.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1589   30.5194   33.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789   27.7872   35.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   27.9794   36.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   28.8270   37.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387   27.0014   37.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   26.9914   34.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9207   30.3501   34.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   30.8024   31.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   30.2016   30.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.03962

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.1071   28.5799   29.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7386   27.1748   28.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0556   26.5726   27.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6643   27.7543   26.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9995   29.0381   27.7170 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6730   29.5884   28.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   26.1914   29.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182   25.4907   30.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   25.5658   30.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   24.6339   30.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   25.4242   26.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471   30.0596   26.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   30.1639   25.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097   27.4197   26.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508   26.5454   25.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3776   25.4725   25.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8678   24.8139   24.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6955   24.4601   23.1922 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6307   25.5652   23.0343 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2203   26.0357   24.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   26.2392   26.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1532   25.7614   27.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7202   24.9059   27.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4632   26.4166   27.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   24.2091   21.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5266   23.5853   24.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   25.0308   22.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   23.8077   21.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   29.1433   29.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   29.0301   33.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5594   28.3291   33.3035 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3865   28.1371   31.8111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6687   29.5045   31.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8722   30.3181   31.5932 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7724   30.4090   33.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   27.0425   34.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   26.4990   34.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   27.0460   34.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   25.1693   35.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   27.7471   31.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   29.1829   34.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   31.7330   31.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   31.8325   29.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-7.03867

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9841   24.4139   26.9340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9340   25.6604   27.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3802   26.1926   28.7873 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8633   26.4736   28.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0702   25.1469   28.0495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5877   24.8356   26.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3305   25.2538   27.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3951   26.0679   27.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2726   27.1295   26.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   25.4734   27.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136   27.3747   29.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   25.4342   27.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   24.5529   26.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226   27.0184   29.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   28.3188   30.0904 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7138   29.2119   30.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0413   30.4037   31.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0084   31.0401   30.3888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1123   30.0284   29.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9156   28.9952   29.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431   28.3195   31.8414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976   28.4942   32.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738   29.1148   31.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   27.8394   33.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   31.9148   31.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   31.3940   31.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   30.6837   28.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   31.9343   28.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163   23.8876   25.6615 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640   23.9813   21.5307 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6683   25.0449   22.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7677   24.7619   23.6881 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3191   24.5627   24.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3482   23.7212   23.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3943   24.2354   22.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953   25.0326   21.5571 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7491   26.1430   21.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3648   27.1782   21.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0726   25.8674   20.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574   25.8461   24.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   24.3509   20.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142   23.8285   23.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   22.8650   24.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.89651

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.3735   26.6534   26.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3753   27.1651   27.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5158   27.8845   28.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7069   28.9568   27.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7512   28.2909   26.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6829   27.7761   25.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988   26.0560   28.1216 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   24.9612   28.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   24.8665   28.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   23.9087   29.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993   28.4636   29.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   29.3400   26.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   28.9623   24.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   29.7940   28.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129   30.0651   29.9900 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1106   31.4025   30.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9889   31.4224   32.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6089   30.8760   32.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1322   29.6019   31.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2482   29.7749   30.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   31.4694   30.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2558   32.6268   29.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140   33.6402   29.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7380   32.4771   29.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   30.5347   33.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998   32.7890   32.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   29.3307   32.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   30.3343   32.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1752   25.9489   25.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   24.5247   22.2788 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4251   23.8480   23.6461 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1351   24.6142   24.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6285   24.8305   24.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8852   25.2363   22.8557 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1339   24.3030   21.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   23.7908   23.8776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   22.7993   24.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9484   21.9135   24.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   22.9938   24.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581   23.9037   25.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   23.7198   21.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   25.1308   22.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5360   24.4348   21.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.79135

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.2951   27.1418   29.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8748   27.4333   29.2997 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2009   26.7938   27.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7255   25.3038   28.0708 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1519   25.1921   28.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0048   25.6970   29.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   28.8676   29.2384 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310   29.7206   28.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457   29.3516   27.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926   31.1549   28.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   26.9152   27.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   23.7528   28.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   23.6116   27.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581   24.4775   26.8914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   24.5528   25.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9296   24.3337   24.5447 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5566   24.6523   23.1318 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1824   24.0293   22.7433 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0795   24.1754   23.8122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5778   23.7649   25.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   25.3060   25.0747 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1275   24.8975   25.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2412   23.8311   26.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037   25.9264   25.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805   24.6922   21.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5590   24.0900   22.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   23.2630   23.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   22.1066   24.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   27.7657   30.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   29.5336   33.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8806   28.0913   33.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0339   27.4020   32.4737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5644   28.3450   31.3379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7010   29.8367   31.6748 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4307   30.2741   32.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   27.3623   34.3876 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732   27.1305   34.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   27.5339   34.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   26.3242   35.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   26.1710   31.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   30.0939   34.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   30.7051   30.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   31.9687   30.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.75590

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.9471   25.7865   29.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5609   27.0592   29.8799 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0999   26.9373   31.3665 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5388   26.7863   31.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1056   25.4751   30.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4692   25.7809   29.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0265   27.0936   29.8432 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7494   28.0211   29.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   28.8114   28.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257   27.9275   29.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   28.1218   32.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   25.2798   30.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   26.6341   30.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   26.6843   32.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   27.5731   33.5055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7019   28.9069   32.9792 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2742   29.7698   34.1235 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4239   28.9750   35.1592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9651   27.5710   35.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2578   26.8546   34.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   29.5176   32.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   30.3632   31.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   30.4506   30.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   31.1701   30.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   29.7231   36.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   30.8358   33.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   26.7374   36.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1027   25.9444   35.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   25.8800   27.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   23.9678   23.9680 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4107   23.3146   24.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2359   24.2260   26.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6553   24.6518   26.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6985   25.0313   25.6316 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7149   23.9584   24.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   23.0433   24.3111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   22.1143   24.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   21.4501   25.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846   22.0675   23.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   23.5799   27.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   23.0280   22.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   25.1339   26.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642   24.9662   27.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.75287

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.5269   26.3629   26.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3954   26.8475   28.4363 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8792   26.9521   28.7935 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2952   27.8779   27.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4732   27.2440   26.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9280   27.3351   25.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336   25.9080   29.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1033   26.2134   30.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6408   27.2272   30.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5081   25.1363   31.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   27.5166   30.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   28.0743   25.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   27.2534   23.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8694   28.1545   27.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   27.8929   28.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5255   26.4345   29.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2796   26.3421   29.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2530   27.4149   31.0601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7065   28.8241   30.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9442   28.7417   29.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   25.7428   27.7491 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   24.4278   27.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   23.8025   28.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   23.8679   26.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   27.5545   31.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   25.0429   30.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   29.7153   31.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   29.7711   32.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9583   26.2365   26.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   26.5825   22.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6984   25.1195   22.8849 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4306   25.1003   24.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5214   25.9724   25.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8889   27.3096   24.4310 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1598   27.0444   23.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950   24.4992   22.1256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   24.4669   22.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   24.8975   23.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   23.8398   21.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5169   23.7823   24.9372 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1533   26.4856   21.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   27.9344   25.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394   28.2100   26.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.73355

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.0576   24.6232   28.4087 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9570   25.9599   28.7323 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4131   26.6142   30.0412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8767   26.7890   29.7581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1394   25.3865   29.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   24.9504   28.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3763   25.6420   28.9199 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   26.4518   28.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090   27.4261   27.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522   25.9748   28.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   27.8623   30.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   25.5929   29.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   25.3074   30.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   27.4218   30.8463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   27.5255   32.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2121   28.9277   32.8952 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   28.8552   34.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7250   27.7156   35.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6789   26.3832   34.2830 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3004   26.6218   32.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   29.6846   32.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   30.7256   31.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   30.9268   30.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264   31.5834   31.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   27.4214   36.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   30.1042   34.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   25.4469   34.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   24.4152   33.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   23.9834   27.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   23.7714   23.0665 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3045   25.1675   23.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4531   25.0920   25.1276 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1842   24.3846   25.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6618   23.1480   24.9742 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5504   23.5023   23.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   25.6260   22.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687   25.0865   23.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   24.2514   23.9928 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   25.6780   22.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335   26.3865   25.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7876   23.9581   21.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   22.7151   25.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   23.8588   25.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.69725

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.9082   27.0215   29.5038 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6741   28.6171   29.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7595   28.7406   31.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5135   27.8516   30.7213 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086   26.3143   30.4767 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6442   26.3226   29.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   29.3218   30.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334   30.3054   29.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   30.6024   28.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   30.9579   29.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   30.1267   31.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   25.4806   30.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   24.5755   31.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   27.8315   31.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   27.6807   33.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8060   28.8421   33.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9938   28.6057   35.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6273   27.1452   35.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1529   26.0588   34.8910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8303   26.4028   33.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   30.0702   33.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   31.3346   33.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   31.5827   34.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   32.3566   33.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   26.8503   37.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   29.4948   36.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   24.7172   35.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   23.9853   33.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935   26.8954   28.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173   24.6149   25.5298 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2786   24.5198   25.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6146   25.5939   26.2082 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2099   25.5367   27.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7286   25.3482   27.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1089   24.2104   26.9243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284   24.6478   23.9437 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   24.1080   23.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0912   23.4765   24.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507   24.4236   21.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   25.4033   26.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365   23.5571   24.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744   25.0058   29.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   23.5346   29.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.69041

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.2464   24.6043   28.1805 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5203   25.5407   28.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1576   26.2577   29.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7829   26.9532   29.6548 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6366   25.8969   29.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0282   25.4019   27.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7423   24.7557   28.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8420   24.8416   28.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   25.4921   27.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077   24.0345   28.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2043   27.1903   30.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   26.5931   29.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   25.8257   30.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425   27.7281   30.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   27.4898   32.1233 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5364   28.1815   33.2521 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0617   27.6635   34.5724 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5069   27.5853   34.6363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8347   27.0107   33.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3488   27.6606   32.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   27.8152   33.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   28.5078   33.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   29.5742   33.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   27.7734   33.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   26.7116   35.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   28.5739   35.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   27.2809   33.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   26.9066   32.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910   23.9022   26.9284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   23.6936   22.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1638   25.0516   23.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4067   24.9538   24.8181 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1286   24.3439   25.4929 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4615   23.1576   24.7822 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2828   23.5298   23.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   25.4157   22.5972 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6283   24.9613   22.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   24.2847   23.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   25.4210   22.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   26.2336   25.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   23.9006   21.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   22.8305   25.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   23.8997   26.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.67471

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.8471   26.9046   26.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6229   26.8850   27.9518 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6388   27.4094   29.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1472   28.7877   28.4704 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3793   28.6281   27.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4447   28.2693   26.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668   25.5382   28.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2279   25.2724   28.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   26.0971   29.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135   23.8405   29.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544   27.5355   30.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   29.9417   26.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   29.9250   27.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   29.5003   29.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   30.5958   30.3000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5538   30.2408   31.7559 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3546   31.4459   32.6192 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0146   32.7143   32.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7867   32.8892   30.4846 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0881   31.6701   29.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   29.1411   32.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   28.0001   32.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601   27.6397   32.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   27.2748   33.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562   33.9080   32.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   31.1975   33.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264   33.9343   29.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755   34.3272   30.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   26.3856   25.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478   24.4640   22.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4929   23.8520   23.7205 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9711   24.7732   24.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4698   25.1455   24.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8517   25.4812   23.0993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3239   24.4053   22.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   23.6285   23.7916 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579   22.6640   24.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   21.9311   25.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   22.6752   24.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260   24.1566   26.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   23.5172   21.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427   25.5314   22.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   25.1384   24.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.66487

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.3002   29.0664   28.8841 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4024   27.8563   28.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9687   27.8786   27.2838 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6807   27.8385   26.3835 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7272   29.1085   26.6226 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1519   28.8894   27.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   28.0044   29.6797 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8061   27.1159   30.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326   26.2086   30.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0564   27.4145   31.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208   26.7343   27.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   29.1158   25.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   29.7810   24.3688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   27.8200   24.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930   26.8329   23.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5529   26.1409   23.9005 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6967   25.3253   22.6550 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4151   24.4894   22.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0870   25.2503   22.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0846   25.9155   23.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   27.2927   23.9343 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259   27.1490   24.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1331   26.2571   25.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7662   28.2186   23.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414   24.0473   20.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914   24.4066   22.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   24.2968   22.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   23.6686   21.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783   29.0689   30.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   29.2207   32.9682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6386   27.9218   32.1228 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9546   27.7867   31.3854 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2567   29.1398   30.6515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9865   30.4340   31.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6265   30.3383   31.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   26.7677   33.0089 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   25.6542   32.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   25.5693   31.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   24.6053   33.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   26.7643   30.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   29.2626   33.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   31.6703   30.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   31.3733   29.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.65208

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.4659   26.5153   26.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6159   27.2635   27.4028 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9960   27.6198   28.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6912   28.4149   28.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6574   27.5311   27.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3019   27.3889   26.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928   26.4152   27.6170 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0680   26.8769   27.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211   27.9768   27.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0923   25.8482   27.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9467   28.4045   29.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   28.2713   27.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118   27.4800   28.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381   28.8914   29.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   28.3391   30.7904 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8924   28.8667   32.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3442   28.0481   33.2448 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8151   27.7964   33.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3676   27.4191   31.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9203   28.3391   30.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156   28.7133   32.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811   29.4056   32.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   30.3573   33.3376 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522   28.8259   32.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   26.6819   33.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5459   28.7757   34.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564   27.5261   31.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710   28.2645   30.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   26.1516   25.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   24.4777   22.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4110   23.8808   23.6132 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0641   24.7326   24.6818 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5655   24.9614   24.2892 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8621   25.2818   22.8172 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1639   24.2768   21.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   23.7995   23.8001 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   22.8416   24.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   22.0035   25.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617   23.0053   24.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   24.1023   25.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   23.5968   21.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3279   25.1899   22.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308   25.3434   23.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.65183

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.9404   25.7736   28.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8073   26.7841   29.6577 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1666   26.7775   31.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6540   27.1076   30.8091 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9446   26.0055   29.8810 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5385   26.2151   28.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109   26.3745   29.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2333   26.9678   29.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   27.7978   28.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5892   26.4586   29.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266   27.7690   31.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   26.2675   29.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   25.5405   28.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   27.1892   32.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   28.0739   32.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2800   27.7164   33.9563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1198   28.6019   34.2832 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4196   30.0934   33.9467 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1206   30.3235   32.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2456   29.4498   32.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   26.2505   33.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   25.8445   32.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   26.5834   32.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   24.3853   32.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   30.8356   33.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664   28.5100   35.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814   31.7356   32.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106   32.5661   33.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5552   25.7539   27.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440   24.1698   23.6646 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6692   23.6055   24.8126 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8755   24.4344   26.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4167   24.5803   26.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3017   24.8680   25.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9471   23.8913   24.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   23.6024   24.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   22.6876   24.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   21.8265   25.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   22.9285   24.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169   23.8199   27.2339 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960   23.3124   22.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7754   24.6960   25.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   24.0222   26.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.59399

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.1078   26.9331   30.1434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375   28.4940   30.3503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9570   28.6218   31.7495 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8574   27.4986   31.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4850   26.0306   31.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9630   25.9984   30.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   29.4270   30.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   30.3510   29.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   30.4108   28.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989   31.2687   29.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   29.9463   31.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   24.9885   31.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   25.5652   31.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   27.4373   32.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634   27.3671   34.3812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6067   28.4458   35.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0993   28.3429   36.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1032   26.8685   37.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6472   25.8395   36.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0246   26.0301   34.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   29.7664   34.5883 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4144   30.9363   34.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   30.9788   35.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   32.1429   34.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   26.7712   38.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   29.0971   37.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   24.4152   36.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   23.9674   36.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758   26.8088   28.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   24.5584   25.9283 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2777   24.0053   26.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5219   25.0260   27.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4440   25.4963   28.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9174   25.7723   27.9521 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4313   24.6085   27.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   23.6739   25.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   22.6048   24.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   21.8651   25.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828   22.5157   23.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   24.4874   27.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   23.5222   25.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   25.9243   29.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5327   24.6679   29.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.58502

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.6228   26.7841   29.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9891   28.2598   29.8480 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9552   28.4272   31.3998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1948   27.1437   31.8951 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9629   25.7885   31.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7977   25.6811   30.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   29.3532   29.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   30.2537   28.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   30.1687   27.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510   31.3471   28.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   29.6500   31.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   24.6109   32.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   24.8863   32.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0067   27.0845   33.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   27.5524   34.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0020   26.8218   35.6627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1734   27.2915   36.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3036   28.8439   36.4350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0881   29.4904   35.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1108   28.9861   34.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   25.3404   35.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   24.3365   36.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   24.5090   37.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162   23.0157   35.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   29.2179   36.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   26.8850   37.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   30.9960   35.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   31.4400   36.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825   26.6276   28.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   24.7827   27.7355 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4208   26.2722   27.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1361   26.9585   27.7257 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9253   26.0900   27.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0346   24.5699   27.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3427   24.1479   26.8852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024   26.9150   27.9178 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5038   27.6480   27.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   27.7751   26.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5743   28.2421   28.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   28.2570   27.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065   24.2313   27.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   23.7981   26.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   23.9563   27.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.56826

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3706   24.6165   28.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6733   25.5536   28.5918 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3885   26.3080   29.9287 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0037   27.0065   29.6729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8310   25.9501   29.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1460   25.4175   28.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8990   24.7639   28.7490 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   24.9142   27.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0261   25.6320   27.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1725   24.0829   28.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4574   27.2397   30.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   26.6545   29.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   27.8373   28.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   27.8144   30.7911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   29.2112   31.0640 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1835   29.9590   31.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6149   31.3018   32.3254 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0622   32.0237   31.0602 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2411   31.1276   30.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9553   29.9191   29.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   29.0682   33.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   28.4792   33.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184   28.3553   32.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   28.0306   35.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   33.1112   31.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701   32.1158   32.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   31.7960   28.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   32.7460   28.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   23.8795   26.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   23.6909   22.8531 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1973   25.0436   23.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4494   24.9373   24.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1727   24.3306   25.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4949   23.1512   24.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3089   23.5313   23.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   25.4050   22.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   24.9531   22.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8200   24.2811   23.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   25.4091   22.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   26.2129   25.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4379   23.9059   21.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   22.8284   25.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   23.8270   26.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.56538

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.1521   24.4964   28.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3104   26.0341   28.7247 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0226   26.4021   29.5268 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   26.0794   28.5240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8197   24.5292   28.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0099   24.3526   27.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732   26.1888   29.6049 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773   27.2814   29.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434   28.1430   28.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3281   27.2660   30.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   27.7918   29.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821   24.2411   27.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   23.9123   28.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   26.3758   29.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   26.6795   30.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2486   28.0460   30.4763 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8608   28.2662   31.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1650   27.0122   32.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8351   25.6667   32.1652 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0731   25.5885   30.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   29.0432   30.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   29.7977   28.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   29.5396   28.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188   30.9814   28.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   27.1188   33.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   29.3601   31.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   24.4910   32.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   24.4921   33.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3772   24.1309   27.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   26.6649   24.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4554   25.2921   23.9041 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3118   24.5392   25.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6954   24.5535   25.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4735   25.8772   25.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5213   26.3678   24.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1482   25.5061   23.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   24.5590   22.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   23.5312   22.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   24.9932   22.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9549   23.1621   25.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339   27.2732   22.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9031   25.7290   26.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909   26.9013   27.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.53633

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5344   27.0367   28.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1750   25.4342   28.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5009   24.6394   28.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1335   25.3143   27.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4561   26.8707   27.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1250   27.5203   27.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   24.9646   29.9153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090   25.0634   31.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   25.4586   31.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   24.6259   32.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1782   23.2520   28.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262   27.4160   26.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   28.8099   26.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914   24.7129   26.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644   25.0064   25.8239 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8920   24.7435   26.2942 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8622   25.2929   25.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4613   24.9231   23.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9600   25.0801   23.5189 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1763   24.4411   24.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   25.4808   27.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   24.9442   28.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   23.8114   28.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   25.9344   29.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784   25.8017   22.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1560   24.7152   25.5606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5939   24.3874   22.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   23.3082   22.4067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   27.7945   28.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   30.6691   31.5328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6929   29.8040   32.1928 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4053   28.5974   31.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1739   29.0867   29.8513 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1282   30.1629   29.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1854   31.2469   30.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   29.4082   33.5457 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   29.2350   34.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   29.4302   34.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   28.7782   35.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171   27.8979   31.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   31.7772   32.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   30.7852   28.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476   30.4612   26.8518 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.52905

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.7002   28.0228   31.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0409   26.6361   30.4768 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1463   25.8560   29.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7008   26.9166   28.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3415   28.1935   29.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1786   28.9129   29.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   25.7750   31.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   25.3706   31.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   25.7501   30.9070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   24.4028   32.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   24.7183   29.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197   29.0802   28.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586   28.6238   28.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7455   26.4057   27.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393   25.6493   26.5599 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1941   25.0363   26.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1626   24.4830   24.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8662   23.6601   24.5645 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5694   24.3068   25.0938 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7464   24.7156   26.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   26.2062   26.3309 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782   26.1003   26.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   25.2372   27.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500   27.1705   26.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889   23.4969   23.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2887   23.5978   24.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   23.3105   25.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   22.1033   24.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   28.7547   31.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9978   30.2771   34.8862 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2495   28.9836   35.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   28.3188   34.0651 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8808   29.3954   33.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5352   30.7757   33.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9542   31.2232   34.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   28.0892   36.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180   27.2947   37.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   27.3083   37.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9208   26.4412   37.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   27.2737   34.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   30.8301   36.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5938   31.8263   32.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   31.6184   31.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.52402

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0891   28.0214   28.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2803   26.3897   28.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7461   26.0757   27.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9177   26.8866   26.3942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7343   28.4674   26.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2862   28.6380   26.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356   25.7716   29.4731 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   25.1200   29.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   25.0777   29.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   24.4708   31.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   24.6551   27.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0922   29.2047   25.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   28.6774   24.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239   26.7262   25.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   26.3304   24.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2752   26.3380   24.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6335   26.1123   22.8768 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8078   24.9480   22.2522 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3071   24.9532   22.6102 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1420   25.1070   24.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011   27.7362   24.7801 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500   28.0227   25.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6892   27.1967   25.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2831   29.4747   25.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   25.0354   20.7897 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0271   25.7515   22.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6475   23.6261   22.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650   22.9154   23.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   28.3276   28.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807   30.5888   31.9967 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6004   29.4278   32.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   28.4721   31.1266 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3371   29.3018   29.8148 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1288   30.6091   29.6686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511   31.3796   30.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   28.7491   33.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   28.8841   34.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   29.5808   34.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594   28.0547   35.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   27.5270   31.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206   31.4324   33.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   31.4827   28.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   30.9115   27.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.43501

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.7286   26.0505   30.6892 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9521   27.5245   31.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6232   27.4094   32.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1847   26.7761   32.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1453   25.3231   32.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3282   25.5902   30.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   28.0043   31.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   28.9882   30.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   29.4661   29.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   29.3901   30.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724   28.7236   33.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   24.6890   32.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   25.7853   32.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   26.5944   34.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   27.3509   35.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5843   28.2675   36.1789 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6381   28.7970   37.2092 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3052   29.2891   36.5697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2800   28.3536   35.4914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7349   27.9990   34.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521   27.3650   36.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   27.7047   36.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987   28.5355   36.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   26.9346   37.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   29.4050   37.6180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   29.9238   37.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   29.0486   34.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   30.5034   34.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   26.1442   29.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   24.4895   25.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1903   23.7964   26.2383 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5618   24.6282   27.3370 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6677   24.9771   28.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0420   25.3985   27.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4529   24.3975   26.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   23.6086   25.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   22.5170   24.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   21.6464   25.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   22.5855   23.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   23.9277   28.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   23.6219   24.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175   25.4230   28.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   24.0562   29.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.43230

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.8752   26.2862   25.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9156   27.4302   24.8549 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5394   28.4782   25.9492 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9534   27.6026   27.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0278   26.5604   27.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1846   25.5528   26.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831   28.1241   23.7486 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8020   28.7120   23.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690   28.7750   24.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   29.2547   22.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   29.3977   25.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795   25.8864   28.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1586   24.4627   28.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935   28.3740   28.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   28.6339   28.9607 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3972   29.8016   28.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2690   30.0508   29.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5653   28.7258   29.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5216   27.5619   30.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4926   27.4144   29.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   30.9889   28.4258 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   32.0555   27.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   32.0197   26.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   33.2640   28.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   28.9687   31.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   30.8783   28.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   26.2336   30.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   26.1074   31.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2570   25.3047   24.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705   24.8564   22.3212 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7980   23.9595   23.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9370   24.3871   24.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2450   24.4858   23.6264 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1237   25.1404   22.2427 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9851   24.5084   21.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953   24.0503   24.2728 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   22.9971   24.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   21.9487   24.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   23.3511   25.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1981   23.4426   25.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   24.3589   21.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   24.9271   21.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   25.5963   21.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 29  1  1  0  0  0
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 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.40939

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.6336   27.4676   29.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4983   26.7603   28.4383 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1137   25.4668   27.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4477   25.9711   27.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4619   26.6029   28.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8281   27.8818   28.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   26.3944   29.1880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   25.4815   30.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   24.8632   30.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   25.3589   30.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   24.9241   26.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7857   26.8937   27.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   25.7222   27.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   24.9282   26.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757   24.5843   25.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4429   24.3347   24.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9997   23.7937   22.8376 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2564   24.5892   22.3733 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2630   24.9220   23.4941 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5786   25.4933   24.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   23.3041   24.8146 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   22.9573   24.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   23.6098   23.5920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   21.6696   24.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9872   23.7935   21.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   23.9228   21.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2681   25.9738   23.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792   25.7900   23.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   28.6783   30.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991   27.9533   33.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5722   28.1466   33.7614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2260   28.1017   32.2875 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   29.0749   31.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6684   29.0571   31.9224 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7319   29.1737   33.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   27.1021   34.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   27.2885   35.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   28.3056   35.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   26.0707   35.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   28.5410   32.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173   28.0363   35.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   30.2150   31.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   30.5424   32.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.38663

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.8648   27.6955   28.9657 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2941   28.3031   27.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7725   27.1165   26.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9902   26.1233   26.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3999   25.5963   28.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0040   26.7765   28.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   29.2537   27.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   30.3669   27.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492   30.6870   26.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538   31.1209   27.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   27.6220   25.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4376   24.5141   27.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056   24.0198   29.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   24.9246   25.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9175   24.4951   24.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6485   24.2761   23.6435 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9944   23.6419   22.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2219   24.3305   21.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3887   24.6466   22.6243 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8967   25.3122   23.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   23.3401   24.5089 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   23.0524   24.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   23.7046   23.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   21.8279   24.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7634   23.4438   20.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   23.7907   21.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3846   25.6080   21.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4863   26.8673   22.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   28.8140   29.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   27.7721   33.5725 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8950   28.5027   32.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3433   28.5812   31.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8087   29.1396   31.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7937   28.5897   32.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1423   28.6802   33.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099   27.7890   32.8655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   28.4025   32.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   29.5406   32.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   27.4645   32.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   29.4734   30.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   27.7751   34.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738   29.3841   32.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634   30.4809   31.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.37812

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.5715   26.8046   26.9734 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3749   28.1678   26.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0242   28.8353   26.4859 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9754   27.6744   26.3337 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2915   26.4331   27.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5056   25.8121   26.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4593   29.1323   26.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824   30.0187   25.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   30.0176   24.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193   30.9803   25.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   29.9438   25.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   25.4411   27.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   25.0810   25.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   28.0684   26.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   29.1215   27.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5321   28.8261   28.8158 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6632   29.9245   29.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2269   31.3304   28.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7360   31.4680   27.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6061   30.3791   27.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   27.4967   28.7415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   26.6667   29.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   26.7427   30.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   25.6759   29.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   32.3297   29.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   29.8223   30.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   32.7292   27.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694   32.4336   27.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595   26.1805   26.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923   26.0121   22.4917 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0251   24.7060   23.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8961   24.9381   24.6740 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2154   25.6119   25.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8130   26.7313   24.3256 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8868   26.2325   22.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7463   24.2722   22.5869 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   24.9249   22.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062   25.8483   23.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   24.3291   22.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344   23.7182   25.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   25.6802   21.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169   27.1117   24.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3019   27.6785   26.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.29810

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.6700   26.1046   29.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5668   27.2734   30.1785 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1949   27.3064   31.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6295   27.4497   31.6895 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9038   26.2099   30.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2202   26.3793   29.5338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   27.0274   30.0527 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973   25.8278   30.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0037   24.9253   30.6781 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583   25.7854   29.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638   28.4219   32.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   26.3045   31.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452   27.7576   30.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   27.5346   33.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   28.5634   33.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8860   29.1588   34.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3633   30.0354   35.8762 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2277   30.9743   35.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1879   30.2971   34.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8511   29.5591   33.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   27.9395   35.3503 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9341   27.9579   35.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   28.7711   35.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614   26.8627   36.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873   31.4964   36.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   30.8632   36.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   31.3270   33.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   31.8406   34.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   26.0490   28.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   24.0225   24.4493 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4480   23.6419   25.5080 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5044   24.6222   26.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9949   24.7534   27.1323 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0679   24.8500   26.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8269   23.7546   25.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   23.6258   24.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   22.6151   25.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   21.6814   25.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   22.8558   24.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7448   24.1852   27.7978 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3933   23.0340   23.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4721   24.6714   26.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5564   23.7137   27.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.28504

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.3491   25.9914   29.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3551   25.0184   28.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7669   24.8501   26.9871 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2917   24.3718   27.2438 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4332   25.4507   28.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0001   25.4067   29.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078   25.5747   28.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844   26.8189   27.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1640   27.5046   27.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4221   27.2112   27.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5599   23.8841   26.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   25.0294   28.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   25.7135   26.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   24.1119   26.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   24.0077   24.5984 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5654   23.8898   23.6837 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0098   23.5831   22.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2057   24.4819   21.8535 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3065   24.6569   22.9203 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7198   25.0159   24.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   22.7317   24.2781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   22.8969   24.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   23.9325   25.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   21.6445   24.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   23.8825   20.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097   23.8473   21.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493   25.7984   22.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8030   25.6637   21.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114   26.1769   30.6369 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5567   29.1503   33.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8993   29.6899   32.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4165   28.5302   31.3017 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5878   27.4967   31.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4088   27.1893   32.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8053   28.4781   33.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   30.5990   32.5071 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   31.9502   32.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8431   32.4670   32.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   32.6462   32.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459   28.9294   29.9738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928   30.3086   34.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818   26.4310   32.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5033   25.3350   31.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.28500

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.4045   23.8219   25.3984 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2622   24.6531   26.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6379   24.3667   27.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1161   24.7093   27.7347 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4181   23.7851   26.6221 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9925   24.2545   25.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747   24.2596   26.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   25.0803   26.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5076   26.1875   27.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281   24.4266   26.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   25.2039   28.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   24.0242   26.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   22.8389   25.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   24.5465   28.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   25.3628   29.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9543   26.7574   30.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0562   27.3656   31.1768 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5524   27.1658   30.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1883   25.7546   30.3153 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0991   25.3535   29.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   26.5223   30.7046 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661   27.5103   30.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   28.5221   30.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   27.1846   31.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   27.3994   32.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158   28.7824   31.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   25.7336   29.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175   26.8633   30.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043   24.0668   24.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3511   27.4764   24.0831 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8675   27.7763   24.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1368   26.4791   24.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4404   25.4751   23.5279 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8898   25.4039   23.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3424   26.7854   22.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   28.6946   25.5699 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6109   30.0319   25.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   30.5327   24.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   30.7351   26.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   26.6448   24.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   28.7474   23.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356   24.6516   21.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   24.5104   21.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.27812

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9004   27.6552   30.0162 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0567   26.8317   28.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0282   25.8328   28.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2285   26.7404   27.7130 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9669   27.4446   28.9532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9969   28.4568   29.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   26.0758   29.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   26.5515   29.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   27.6323   29.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   25.5617   30.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   25.2165   27.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121   28.1437   28.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330   27.1326   28.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   26.0253   26.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230   25.5569   25.6356 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572   25.1742   25.2824 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0660   24.9215   23.8123 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8923   24.0399   23.2900 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5015   24.4226   23.8372 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5558   24.5564   25.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914   26.3922   25.7031 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0165   27.4432   24.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608   27.3739   23.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575   28.6809   25.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   24.1634   21.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960   24.2121   23.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   23.3295   23.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   22.2596   24.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   28.5843   30.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   27.6323   34.6142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4471   27.4335   34.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2153   27.5005   32.8169 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9128   28.7910   32.2611 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3143   29.1145   32.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2553   29.0410   34.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   26.1419   34.8740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   26.0258   36.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   26.9481   36.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   24.6249   36.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   27.5983   32.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   27.5770   36.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   30.5065   32.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   30.7673   30.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.25958

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.6152   29.2102   29.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1285   27.7245   29.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2559   27.1140   28.3469 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5224   28.2279   27.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0242   29.6053   27.9261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8281   30.1424   28.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   26.8140   30.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   25.8901   30.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   25.8129   29.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   24.9965   31.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   25.8817   27.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   30.5674   26.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   31.0348   26.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   27.8713   26.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   26.7775   26.0335 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3833   26.3676   27.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3970   25.3851   26.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7462   24.2811   25.7977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7100   24.7965   24.7774 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7766   25.6645   25.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465   27.6789   27.6218 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   27.8730   28.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208   27.2021   29.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4981   29.0002   28.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7950   23.6092   25.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953   24.7406   27.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820   23.6554   24.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   23.1567   22.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   29.7843   30.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   30.0307   34.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3792   29.2492   34.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8024   28.9340   32.9416 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7791   30.2529   32.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0181   31.1565   32.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3342   31.3570   33.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317   28.0223   35.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   27.8737   36.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   28.7310   36.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   26.5271   36.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   28.4571   33.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   30.2952   35.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   32.5258   31.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   32.4974   30.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.25317

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.1359   27.9109   29.6647 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7325   28.2319   29.4451 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2441   27.3826   28.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8131   25.9166   28.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2207   25.7649   28.7523 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8922   26.4924   30.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800   29.6492   29.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   30.4558   29.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   30.0928   30.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   31.8295   29.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691   27.5445   28.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   24.3161   28.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   23.9853   27.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   24.9139   27.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312   24.6573   26.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2882   24.5535   25.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9100   24.4999   23.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7321   23.5116   23.6518 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5825   23.5990   24.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1093   23.5678   26.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0777   25.8294   25.6739 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104   25.9295   25.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799   24.9982   25.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   27.3277   25.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412   23.7954   22.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491   24.0305   23.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   22.3973   24.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   22.3420   23.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   28.7297   30.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802   29.1631   34.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9953   28.8716   34.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4057   29.0269   33.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4098   28.2055   32.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9179   28.2987   32.6022 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7843   28.0511   34.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   29.7835   35.4727 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   29.4461   36.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538   28.3950   35.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   30.5532   36.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   28.5135   32.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   28.9668   36.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   27.2616   31.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   27.0619   32.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.24072

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.7752   27.5234   30.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0147   26.9926   28.9701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7088   25.6756   28.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2279   26.0691   28.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8268   26.5315   29.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1959   27.8479   30.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   26.7182   29.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264   25.8726   30.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   25.2409   30.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   25.8413   30.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   25.2864   27.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158   26.7136   29.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   25.3858   30.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953   24.9894   27.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   24.7102   26.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4492   25.0805   25.4325 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3710   24.5371   24.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8648   24.8054   24.7398 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2398   24.5442   26.2134 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3012   25.1887   27.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   24.4222   25.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   23.1574   24.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800   22.5939   24.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   22.5637   25.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135   23.9224   23.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837   25.2025   23.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967   25.1446   26.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870   24.3979   27.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   28.7553   30.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711   28.6126   34.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7132   28.1465   34.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4890   27.9319   33.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9931   29.2022   32.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3259   29.8130   32.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2638   29.9745   34.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625   26.9139   35.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   26.5774   35.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   27.2716   35.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   25.2599   36.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   27.7656   32.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   28.8069   36.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   31.1822   32.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   32.0028   32.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.21368

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.9434   26.7661   25.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050   27.8387   24.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7037   29.0504   25.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9811   28.3806   26.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9476   27.3885   27.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1312   26.2290   26.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8938   28.3340   23.3190 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455   28.8454   23.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6500   29.0008   24.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7978   29.1768   22.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8452   29.9203   24.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691   26.9252   28.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086   25.6678   28.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770   29.3308   27.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2512   30.0686   27.8205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3578   29.5623   28.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0581   30.3023   28.9361 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2692   31.8361   28.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3135   32.2296   27.6970 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5172   31.4835   27.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   28.0730   28.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   27.1973   29.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   27.4302   30.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362   25.9357   28.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   32.4503   28.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   30.0864   30.2015 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   33.6945   27.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   34.4818   26.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493   25.6284   24.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906   24.6140   22.6685 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9652   23.9141   24.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1155   24.5503   24.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3588   24.6187   23.8384 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1040   25.0552   22.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9830   24.2476   21.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7015   24.0081   24.7972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   22.9555   25.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   21.9221   24.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   23.2874   25.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   23.7894   25.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119   23.9305   22.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2796   24.8076   21.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5851   25.2894   22.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.20837

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.1506   26.3317   26.1084 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6556   26.5112   25.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9829   28.0363   25.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7589   28.6449   24.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3692   28.4135   25.4013 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1105   26.9605   25.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822   25.8446   26.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006   24.5700   26.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   23.8873   25.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2377   24.1442   26.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2330   28.2083   24.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   29.1728   24.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   29.5400   25.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   30.0841   24.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867   31.1613   24.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1088   31.4461   26.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9117   32.7036   26.2580 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0584   32.7464   25.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6540   32.2869   23.7878 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9593   31.0394   23.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   31.6019   26.8212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601   30.8887   27.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053   29.9219   28.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104   31.4660   28.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5369   34.1272   25.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5123   32.7469   27.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764   32.0300   22.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   33.2563   22.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   24.8906   26.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   24.9462   27.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2201   24.9233   28.9818 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5447   25.2099   28.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6804   24.2712   27.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4346   24.0938   26.1764 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3043   23.7634   27.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   25.9108   30.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   25.5959   31.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   24.5247   31.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   26.7519   32.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   24.9397   29.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   24.6439   28.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   22.9602   25.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983   23.2626   24.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.20568

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3427   24.7556   28.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6391   25.6915   28.6328 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   26.4832   29.9374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9421   27.1856   29.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7723   26.1310   29.2960 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1342   25.5603   27.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   24.8967   28.8581 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646   24.9718   28.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030   25.6203   27.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   24.1559   28.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768   27.4126   30.1928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539   26.8441   29.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   25.9007   29.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4324   28.0266   30.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   28.1795   32.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7796   27.2985   33.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9523   27.7328   34.4567 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4506   27.9779   34.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2493   28.7468   33.7342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0285   28.1623   32.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   27.5208   32.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611   26.6100   32.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939   25.5067   32.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   27.1566   32.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   28.7750   36.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   26.6814   35.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489   28.6478   33.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908   28.3101   32.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   23.9835   27.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7697   23.6645   22.9094 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2534   25.0488   23.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4766   24.9973   24.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2038   24.3749   25.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5759   23.1538   24.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4091   23.4832   23.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4856   25.4230   22.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224   24.9887   23.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8792   24.3228   23.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   25.4546   22.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   26.2982   25.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   23.8285   21.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063   22.8082   25.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438   23.8587   26.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.19073

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.9881   27.7256   28.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5486   27.4163   27.8890 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5520   26.4615   26.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6400   25.2643   27.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1392   25.7299   27.4395 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2621   26.5013   28.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837   28.6370   27.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   29.1390   28.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   28.6733   29.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9844   30.3250   27.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079   26.0686   26.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   24.5282   27.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   24.6042   26.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   24.2050   26.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221   24.0334   24.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4834   24.0092   23.7944 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8683   23.6181   22.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1384   24.3802   21.9199 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2715   24.4771   22.9625 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7474   24.9302   24.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   22.9561   24.4386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   22.8709   24.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   23.7444   23.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366   21.5628   24.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   23.6844   20.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   23.9631   21.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154   25.5081   22.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3410   24.9460   21.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   28.6489   29.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734   32.0683   30.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1721   31.3159   31.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2152   30.2663   31.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7083   29.4170   29.9758 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0564   30.1805   28.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0426   31.0857   29.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681   32.2885   32.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   32.3452   33.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   31.6467   34.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225   33.3708   34.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348   29.3514   32.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   33.0043   30.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   29.2820   27.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201   28.0742   28.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
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 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
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 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.17619

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.4742   24.7339   26.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2479   25.8294   27.9465 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6011   25.7933   29.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0680   25.9915   29.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4586   24.8185   28.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0414   25.0543   26.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799   25.5403   28.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6449   26.4912   28.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4044   27.6099   28.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   25.9637   28.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   26.8498   30.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   24.9549   28.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   24.1273   29.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2393   26.0249   30.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   26.9718   30.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2385   28.3622   30.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4994   29.2572   31.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2422   28.5556   31.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4650   27.0951   32.3458 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1172   26.3619   31.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   28.8380   30.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   29.7671   29.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   30.0440   28.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3548   30.4016   29.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   29.2906   33.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0543   30.4160   30.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   26.3801   32.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   24.9504   32.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   24.7431   25.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   25.1137   22.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0695   23.8660   23.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9125   23.9529   24.7480 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3913   24.2739   24.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5978   25.3321   23.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7122   24.9860   22.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   23.7786   23.8085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393   22.6748   24.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380   21.7172   24.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   22.8506   24.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   22.7197   25.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094   24.9210   21.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055   25.3629   22.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9756   24.5596   23.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.17443

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0170   28.3490   28.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2862   26.7382   27.9315 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7509   26.5375   27.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8400   27.4653   26.1639 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5866   29.0109   26.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1412   29.0842   26.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139   26.0010   29.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   25.1372   29.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   24.9836   28.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   24.4142   30.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   25.1455   27.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   29.8687   25.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   29.5257   24.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   27.4255   25.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130   27.1118   25.8151 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2248   28.0386   26.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6791   27.6941   26.8533 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9040   26.1560   26.9592 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0155   25.3058   26.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6509   25.7155   26.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0059   29.4444   26.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805   30.5631   26.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146   30.5306   28.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   31.8156   26.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938   25.8494   26.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423   28.3057   28.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0411   23.8358   26.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967   23.5863   27.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   28.5466   28.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   29.6137   32.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   28.6979   32.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0717   28.1034   31.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2683   29.2616   29.9614 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3288   30.3225   30.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0896   30.7797   31.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   27.6497   33.4325 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   27.0842   33.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   27.4296   33.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   26.0101   34.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   27.4676   30.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   30.1347   33.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   31.5428   29.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   31.5210   28.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.16516

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.5181   26.8619   29.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9116   27.4969   30.6289 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5930   27.7572   31.4231 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7283   28.6203   30.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4030   27.8426   29.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7014   27.7897   28.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637   26.5973   31.4134 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7769   27.0140   32.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918   28.1189   32.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4298   25.9294   33.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   28.4481   32.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   28.6339   28.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469   28.3017   28.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   29.0237   30.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   28.9811   32.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3814   27.6048   32.8030 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   27.7543   33.9955 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0073   28.8584   34.9661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4853   30.1539   34.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3804   29.8378   33.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   26.9013   31.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133   26.8163   31.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   26.9927   32.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   26.4983   30.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   29.2455   35.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   26.5040   34.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   31.0313   35.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   30.3416   36.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   26.5885   28.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164   24.6811   25.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5785   24.5824   25.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1197   25.5415   26.2453 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0103   25.3239   27.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5186   25.1444   27.2936 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6946   24.1207   26.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   24.8713   23.8710 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   24.2942   23.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   23.5040   24.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   24.7906   22.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   25.3167   26.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   23.7317   23.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495   24.6473   28.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2468   23.1485   28.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.15991

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.6729   28.5048   29.7646 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7265   27.2188   29.3762 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4126   26.4362   28.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6694   27.5402   27.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6404   28.7057   27.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8223   29.4493   28.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   26.3069   30.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   25.6203   30.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470   25.7730   30.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   24.6631   31.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   25.3986   27.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   29.6276   26.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   29.9244   25.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   27.0377   25.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   26.0833   25.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9155   24.9550   24.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0290   23.9622   24.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4082   24.6608   24.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6449   25.8889   25.1851 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5197   26.7685   25.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   24.3339   25.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   23.5187   24.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   23.4708   23.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   22.6898   25.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772   23.7046   24.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863   23.1342   23.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374   26.7075   24.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603   27.2097   23.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   29.2363   30.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   30.1265   33.1611 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6765   28.8274   33.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   28.3979   32.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7687   29.6325   32.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4778   30.9820   32.0364 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515   31.1886   33.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   27.7819   33.8628 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   27.1795   32.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2072   27.4327   31.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020   26.2015   33.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   27.3680   33.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   30.4530   34.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   32.1540   31.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   31.7437   31.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.15846

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.8871   24.6487   28.4296 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8849   25.9076   28.7758 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3777   26.5925   30.0838 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8637   26.8903   29.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0214   25.5525   29.5006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4991   25.0890   28.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   25.4772   28.9776 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3563   26.2130   28.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   27.2100   28.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662   25.6247   29.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   27.7811   30.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   25.8763   29.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   25.8989   30.8226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   27.5708   30.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   28.9192   31.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6540   29.0591   32.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3807   30.4954   33.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4786   31.4335   32.5978 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9145   31.1003   31.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2047   29.7049   31.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   28.2062   33.0025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   27.7646   34.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   27.7371   35.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   27.3426   34.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   32.8090   32.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   30.6514   34.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034   31.8214   30.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931   31.5258   31.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748   23.9791   27.2076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   23.8344   23.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2272   25.2059   23.6872 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3349   25.0965   25.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0283   24.4217   25.7400 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4836   23.2182   24.9574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4206   23.6033   23.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   25.6339   23.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   25.0274   23.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716   24.1533   24.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8231   25.6029   22.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   26.3756   25.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   24.0526   21.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   22.8238   25.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   21.3390   25.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.15795

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.7230   27.8726   30.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0960   26.4996   30.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2294   25.7619   29.5257 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7928   26.8654   28.5582 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3993   28.1231   29.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2141   28.8068   29.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631   25.5943   31.3292 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404   25.4091   31.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   26.0235   31.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326   24.3520   32.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   24.6404   28.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0885   29.0538   28.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967   28.5322   28.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642   26.3996   27.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965   25.6885   26.4233 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3441   25.0365   26.1281 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3671   24.5389   24.7178 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0572   23.7782   24.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7586   24.4543   24.8394 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8771   24.8031   26.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3666   26.1616   26.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5858   25.9544   26.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   25.0018   27.4717 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5691   27.0409   26.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523   23.6781   22.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666   23.6171   24.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   23.5040   24.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   22.1634   24.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   28.5637   31.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522   27.4279   35.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1686   28.5466   35.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1962   28.6989   33.7301 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6904   28.8173   33.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   27.8678   33.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5093   27.9509   35.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   28.2162   35.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   29.1460   36.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   30.2621   36.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   28.5699   36.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   29.8855   33.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676   27.3850   37.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386   28.2444   33.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   27.7243   34.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.13779

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.2312   25.6838   26.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9053   24.7217   27.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7856   25.5230   27.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4882   26.0201   29.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7428   26.9767   28.8038 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7724   26.0698   28.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   24.2972   25.7443 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   23.0670   25.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   22.2318   26.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   22.9009   24.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   24.6414   28.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   27.5699   30.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   28.9233   30.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   26.7832   29.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   26.7165   31.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4522   25.4339   31.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8626   25.6198   33.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8643   26.3107   34.1412 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6337   27.5045   33.5386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1916   27.1383   32.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602   25.2159   30.7497 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   25.9709   30.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   26.6198   31.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   25.9031   29.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   26.8322   35.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   24.3200   33.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   27.9013   34.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   27.8220   33.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   24.9424   26.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4572   27.6010   26.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5192   27.8497   25.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2384   27.0616   25.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6102   25.5782   25.6452 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7489   25.3615   26.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8910   26.1891   26.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   29.2971   24.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4948   30.0155   23.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9624   29.5278   22.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   31.4426   23.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   27.0217   24.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6284   28.3601   26.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2379   23.9346   26.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338   23.4923   28.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.13399

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.4711   26.0676   29.5165 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8344   27.1701   30.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7967   27.0247   31.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4088   27.1285   31.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1967   25.9586   30.0266 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1340   26.2949   28.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807   26.9758   31.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428   27.7679   30.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1735   28.6147   30.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842   27.4497   31.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   28.0813   32.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   25.9943   29.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   27.4503   29.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   27.0498   32.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760   27.8289   33.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3633   29.2946   32.7941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9730   29.9858   34.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9619   29.1400   34.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2971   27.6369   34.9850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5763   27.1173   33.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   29.8607   32.2298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   30.6652   31.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   30.7404   30.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   31.4450   31.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   29.6453   36.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321   31.2302   33.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118   26.8342   35.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521   26.9557   36.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634   26.1807   28.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328   24.7071   24.8940 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5088   24.4546   25.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9494   25.2710   26.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8401   25.0265   27.4316 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3613   25.0055   27.2238 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6447   24.0965   26.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556   24.7943   23.7378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   24.2399   23.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658   23.4306   23.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   24.7866   22.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   24.8895   26.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4577   23.8820   23.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1195   24.4733   28.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5401   24.9623   28.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.12981

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.7324   28.4939   29.5880 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8013   27.2076   29.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4989   26.4620   27.9841 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7457   27.5958   26.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024   28.7585   27.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8738   29.4679   28.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   26.2655   30.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   25.5479   30.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   25.6941   29.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   24.5663   31.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206   25.4261   27.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550   29.7125   26.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   30.0161   25.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728   27.1311   25.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   26.2029   25.2962 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0208   25.0495   24.3804 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1602   24.0893   24.2503 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5103   24.8262   24.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7384   26.0739   24.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5852   26.9180   24.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   24.4008   25.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   23.5543   24.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   23.4927   23.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   22.7111   25.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6175   23.9073   24.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   23.2378   23.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8893   26.9211   24.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7369   27.4354   25.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   29.1901   30.7219 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061   30.4102   34.6437 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9266   29.9202   33.9972 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7390   29.7818   32.5006 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4370   28.9479   32.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2098   29.2752   33.0988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6469   29.2901   34.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   30.8693   34.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662   30.6282   35.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   29.6657   35.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806   31.7095   35.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   29.0792   31.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   30.4817   36.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   28.2441   32.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   28.2262   31.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.12749

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9098   27.3901   30.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0255   26.7470   29.5053 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7386   25.4487   29.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2079   25.9221   28.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9437   26.4911   30.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2672   27.7811   30.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   26.4050   29.9237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   27.1419   29.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   28.1478   29.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   26.5371   30.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535   24.9628   27.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947   26.7514   29.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   25.5187   30.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   24.8709   28.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   24.6253   27.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3652   25.1328   25.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2189   24.6146   24.5748 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7366   24.7608   24.8954 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1364   24.3642   26.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2673   24.9979   27.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   24.5705   25.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   23.3799   25.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867   22.8485   24.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   22.8194   25.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023   23.8910   23.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   25.3904   23.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5389   24.8502   26.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3017   23.8622   27.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   28.6049   31.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   31.3565   30.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9175   31.2483   31.8587 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0610   30.0302   32.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8279   30.0565   31.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0956   30.4444   29.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8905   31.6876   29.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037   31.1847   32.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   32.2269   33.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   33.2469   33.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0091   31.9002   33.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399   30.0114   33.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   32.5354   30.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   30.7352   28.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   29.8500   27.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.10060

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.2363   24.8191   28.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5803   25.6954   28.6198 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2993   26.5258   29.9116 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9664   27.2900   29.5789 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7434   26.2899   29.2905 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0679   25.6784   27.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7521   24.8450   28.8528 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863   24.8918   28.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746   25.5611   27.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   24.0165   28.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132   27.4049   30.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   27.0661   29.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   27.1105   30.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   28.1745   30.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181   29.4243   31.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1448   30.6818   30.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8291   31.8883   31.4359 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2466   31.6775   32.9221 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8792   30.3042   33.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0668   29.2600   32.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   30.6877   29.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   31.3795   28.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   31.7617   29.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   31.6145   27.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   32.6870   33.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   32.9939   31.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   30.0432   34.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   30.2055   35.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   24.0107   27.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   23.7440   22.9351 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2032   25.1270   23.4684 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3794   25.0594   24.9712 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0927   24.4152   25.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5004   23.1962   24.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3755   23.5414   23.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535   25.5231   22.7911 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686   24.9991   23.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   24.2302   23.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7672   25.5144   22.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300   26.3549   25.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   23.9232   21.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   22.8295   25.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   23.8131   26.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.07979

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9175   27.1516   28.6692 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6184   28.7561   28.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2121   29.0076   30.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0408   27.9876   30.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5073   26.4630   30.3960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7221   26.3245   28.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900   29.5805   28.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   30.7657   27.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   31.1718   27.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381   31.4834   27.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   30.3799   30.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   25.5299   30.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   24.7101   31.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   28.0540   31.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   27.9171   33.3032 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7530   29.1345   34.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4463   28.8861   35.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1234   27.4704   36.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   26.3339   35.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3907   26.7031   33.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   30.2769   33.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   31.5768   33.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309   31.9129   34.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   32.5158   33.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   27.1249   37.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   29.8602   36.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   25.0662   35.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   24.1501   34.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   26.9086   27.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189   24.6561   28.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0484   26.0332   27.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8179   26.9156   27.4247 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6082   26.1085   26.8365 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4684   24.6426   27.2713 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7809   23.9948   27.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766   26.6435   28.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1241   27.4157   27.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1158   27.6052   26.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1238   27.9642   28.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   28.0972   26.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231   23.9045   27.9146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   23.8657   26.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   24.1582   26.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.06287

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.3711   25.6858   27.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2661   26.8255   28.7978 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2431   26.3326   29.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9582   25.9963   29.0283 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2211   24.8400   27.9452 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0830   25.4803   26.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   27.0661   29.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3033   26.0980   30.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9289   25.0144   30.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6332   26.5574   30.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347   27.3866   30.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241   24.4294   27.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   25.6674   26.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   25.5348   29.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   26.1065   30.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4886   26.5008   29.5755 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4718   27.2555   30.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1830   26.5674   31.7391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4348   26.0677   32.4899 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2636   25.3080   31.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209   27.3869   28.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   28.7108   28.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560   29.3130   29.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   29.3049   27.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   27.5283   32.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   27.2833   29.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   25.1208   33.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   23.9150   33.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562   26.1324   26.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3016   27.9102   22.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4572   28.8351   23.9102 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4067   28.2589   25.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9967   26.7479   25.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6544   25.9148   24.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5152   26.6651   22.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407   30.1908   23.9004 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3071   31.3271   23.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641   31.2896   24.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   32.5673   24.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292   28.9038   26.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640   28.5242   21.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   24.5751   23.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   23.5212   24.8543 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-6.05821

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.6286   28.1617   28.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2411   27.7070   30.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0709   27.6555   31.2668 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4011   29.0719   31.1394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8237   29.3454   29.6659 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0304   29.5125   28.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793   26.3877   30.1808 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197   26.1875   30.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9639   27.0642   30.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   24.7533   30.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   27.4040   32.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   30.6249   29.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   30.2668   30.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   29.2820   32.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   28.5453   33.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7994   27.3037   32.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9793   26.8002   33.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7980   26.7665   35.1266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6707   28.0130   35.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4409   28.3163   34.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   27.7892   31.5033 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   27.0671   30.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   26.1936   30.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008   27.4839   29.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   26.6695   36.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   25.4524   33.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   27.7656   36.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   28.0680   37.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7248   28.1880   27.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   26.8046   24.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3685   25.6540   25.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7320   26.2175   26.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7184   27.4197   26.4198 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3960   28.4014   25.2841 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1419   27.6070   24.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814   24.6601   25.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3003   23.4601   24.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   23.1677   24.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188   22.6087   25.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   25.2633   27.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330   26.1753   23.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345   29.3390   24.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745   30.6862   24.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
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 32 40  1  1  0  0  0
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 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.99982

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.4708   27.4259   30.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7217   25.9718   29.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6859   25.0001   29.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0741   25.7935   27.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8281   27.1732   28.1853 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7738   28.0430   28.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   25.3821   31.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1048   25.1889   31.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   25.5562   31.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9955   24.4653   32.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   23.7752   28.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   27.7947   26.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019   27.5222   25.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9630   25.0648   26.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   24.6347   26.9298 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733   25.0145   25.7014 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4969   24.3192   25.7434 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1513   24.4092   27.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1874   24.1589   28.3328 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0067   24.9496   28.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275   24.5344   24.5137 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   24.9973   23.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567   25.9785   23.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   24.1297   22.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2071   23.3956   27.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3775   24.9678   24.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022   24.5950   29.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352   25.1662   29.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   28.3437   30.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   31.0671   27.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3251   31.7470   29.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8662   30.6960   30.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8027   29.5507   30.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1096   29.0854   28.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6232   30.2877   28.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   32.7497   28.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   32.5592   27.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   31.5683   27.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   33.7367   27.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   31.2070   31.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   32.1298   26.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   28.2100   29.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505   28.5160   28.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
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 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
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 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.99753

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.8844   27.0115   30.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1328   28.4288   30.8406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8606   28.4698   32.3773 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1006   27.1222   32.6556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9854   25.8334   32.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0455   25.8380   30.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   29.5945   30.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   30.6281   29.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   30.6195   29.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   31.7581   29.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   29.6358   32.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   24.5821   32.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   24.6912   32.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034   26.9400   34.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   27.1128   34.8611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5975   26.6897   36.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7617   26.7390   36.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5183   28.0498   36.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4071   28.4659   35.0954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0395   28.4327   34.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   25.2535   36.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   24.1685   36.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517   24.2283   36.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   22.9161   35.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   27.8716   36.8527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041   26.7081   38.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   29.9023   34.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   30.0337   34.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   26.9757   29.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699   25.2627   25.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8518   24.3700   26.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0402   25.1698   27.3203 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0270   25.8743   28.3156 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2851   26.5174   27.7148 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9197   25.5177   26.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   23.8517   25.2267 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   22.5942   25.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   21.8403   26.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   22.3265   24.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674   24.3484   28.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   24.4158   24.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   26.9013   28.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   28.1978   29.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
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 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.99070

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.5916   28.0718   28.8389 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3129   27.6664   30.2587 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2026   27.4881   31.3416 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3901   28.8316   31.2648 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7209   29.0604   29.8228 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647   29.3555   28.9279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0759   26.4181   30.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   26.3471   30.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0854   27.2908   30.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798   24.9590   30.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   27.2800   32.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   30.2547   29.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053   29.7223   30.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   28.9195   32.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   28.0127   32.9475 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4473   28.0824   34.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6539   26.9516   35.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2872   26.7783   34.3172 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3546   26.8818   32.7793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0850   28.0507   32.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   27.9594   34.8301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   28.7839   35.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   29.7997   35.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367   28.2607   36.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   25.4481   34.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   27.2462   36.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   27.0463   32.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   27.4030   33.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   28.2171   27.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   26.7971   24.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3409   25.6565   25.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685   26.2350   26.6339 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6623   27.4332   26.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3726   28.4024   25.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1502   27.5946   24.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   24.6655   25.3511 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873   23.4548   24.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   23.1498   24.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   22.6098   25.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181   25.2893   27.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   26.1541   23.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211   29.3345   24.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0837   30.7496   24.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.99007

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.3829   25.3248   28.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9281   24.6722   27.8855 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8131   25.7104   28.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0916   26.0735   29.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5408   26.7323   29.9426 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4894   25.6142   29.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   24.3384   26.4602 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638   25.2228   25.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637   26.3367   25.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327   24.6290   24.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   25.0923   28.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794   27.2289   31.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6621   28.7389   31.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422   27.0242   30.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   27.3382   31.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8684   28.6815   31.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5401   28.9249   33.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9246   27.6616   33.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6310   26.3343   33.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8050   26.2275   32.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836   29.7074   31.2257 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   30.6428   30.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   30.5532   29.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269   31.7877   30.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   27.8082   35.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   29.9825   33.2547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   25.1335   33.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   24.2708   32.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456   24.3592   27.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2281   26.9275   26.2679 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9989   25.6594   25.4069 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7716   24.9235   25.9029 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8903   24.7456   27.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3935   25.9522   28.2621 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6233   26.4419   27.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   26.0525   23.9907 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   26.8344   23.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0260   27.2062   24.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714   27.1401   22.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   23.6085   25.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069   27.5247   25.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7608   25.6093   29.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1457   24.3226   30.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.96862

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.0570   26.9451   28.7590 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164   25.7464   28.3831 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7039   25.1390   27.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1878   24.7723   27.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2841   26.0590   27.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6743   26.4436   28.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961   26.2345   28.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   27.2276   27.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792   27.7081   26.6949 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3236   27.6357   27.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338   23.9950   26.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   25.6824   27.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   26.6797   28.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724   24.1474   26.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270   24.0394   24.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6152   23.8929   23.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0674   23.5863   22.2993 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2468   24.5049   21.8602 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3424   24.7070   22.9274 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7471   25.0625   24.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   22.7233   24.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   22.8680   24.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   23.8983   25.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269   21.6006   24.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   23.9107   20.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   23.8242   21.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641   25.8639   22.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6751   25.4996   22.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551   27.5426   30.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   27.4316   34.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3555   26.1959   33.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5044   26.4398   32.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1274   26.9354   31.4608 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3601   27.9693   32.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3041   27.4679   33.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6586   25.9332   34.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8866   24.8977   34.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   24.1791   35.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938   24.8088   35.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8485   25.2499   31.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   27.0907   35.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9334   28.1632   31.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193   28.9239   30.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.96796

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.1218   26.8611   28.7452 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0507   27.3579   30.3100 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5503   27.5408   30.7008 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9883   28.4905   29.5813 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1005   27.8426   28.1161 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5515   27.8586   27.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   26.3910   31.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3362   26.7321   32.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462   27.8296   32.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7682   25.5756   33.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850   28.1161   32.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830   28.7051   27.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   28.1436   26.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   28.8396   29.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   28.4936   30.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1746   27.0103   30.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8988   26.8489   31.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8414   27.7975   32.8168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3242   29.2383   32.5497 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5860   29.2143   31.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423   26.4675   29.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   25.3318   28.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   24.8584   29.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598   24.7492   27.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   27.9028   33.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   25.4921   32.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631   29.9943   33.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   30.5356   33.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5368   26.6608   28.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5353   25.4712   24.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0595   24.3484   25.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7929   24.9295   26.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0359   25.7842   27.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6638   26.6915   26.1023 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8764   25.8745   24.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8545   23.7090   24.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   24.1561   25.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   25.0538   25.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507   23.3810   24.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   23.9196   27.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7789   24.8197   23.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0120   27.2393   26.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2271   27.2577   27.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.94889

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.7763   29.1422   28.4149 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4224   29.4077   29.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3892   28.9453   30.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0732   29.7074   30.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5558   29.3098   29.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5426   29.9253   28.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6735   28.6697   30.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   29.2471   30.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625   30.3882   30.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9599   28.2844   30.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   29.3103   32.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   29.9191   28.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   30.5202   27.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   29.4569   31.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   28.4790   32.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0046   27.1495   31.9810 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4735   26.3606   33.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4596   26.3679   34.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0868   27.7417   34.6574 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6075   28.3276   33.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   27.5469   31.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   26.7117   30.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   25.7701   29.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   27.1024   29.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405   25.9511   35.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   24.9942   32.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   27.6067   35.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   27.3673   36.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577   29.5530   27.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   25.9914   25.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3882   26.4763   25.8103 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1933   27.5969   26.8104 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2257   28.6614   26.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9964   28.1320   25.4324 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4635   27.1025   24.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   25.3362   26.4048 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621   25.2034   26.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1198   25.9717   25.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609   24.0008   27.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4166   28.2789   27.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045   24.9662   24.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937   29.1900   24.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   30.1727   25.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.93797

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.5921   28.5108   29.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6790   27.2860   28.9777 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5321   26.5092   27.9260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0293   27.6344   26.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9362   28.7332   27.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9840   29.4832   28.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   26.3479   30.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   26.3294   30.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   27.1176   30.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   25.2113   31.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   25.5315   27.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   29.6729   26.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   31.0131   26.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385   27.1425   25.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701   26.1425   25.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0237   25.6040   24.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9734   24.4486   24.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2492   24.7484   25.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9837   25.4379   26.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1171   26.5599   26.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   25.1640   23.7985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   24.7483   22.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   24.9736   21.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   23.9707   22.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310   23.4850   25.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   24.2075   22.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2663   26.0007   26.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2635   24.9650   27.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   29.2352   30.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   27.4165   34.2913 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6589   28.7894   34.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5915   29.2530   32.7795 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0237   29.1364   32.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8279   27.8688   32.4726 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7882   27.6757   33.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   28.6675   34.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887   29.6737   35.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043   30.6828   35.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825   29.3273   35.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   30.6264   32.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   27.0882   35.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829   27.9698   32.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   26.7123   31.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.92635

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.4490   26.0459   29.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5909   27.3322   30.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9496   26.9520   31.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5105   26.4530   31.1091 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5479   25.1696   30.1443 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0377   25.6962   28.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899   27.7112   30.3499 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   28.8079   29.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   29.4837   29.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9752   29.0558   30.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   28.1187   32.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   24.6242   29.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670   24.9154   28.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   26.0622   32.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407   26.5761   32.9789 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2594   26.8152   32.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626   27.5332   33.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1703   26.9125   34.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5283   26.5659   35.1095 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3306   25.8219   34.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   27.6793   30.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   27.6452   29.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079   26.7717   29.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   28.8268   28.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   27.8706   35.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   27.4123   32.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   25.6659   36.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   24.4986   36.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   26.3879   27.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198   25.1536   24.2288 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5679   24.2313   24.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8192   24.8957   25.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8608   25.3787   26.9075 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1393   26.0491   26.3845 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7030   25.1771   25.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   23.9411   23.5605 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   24.8769   22.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939   25.9602   23.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   24.3534   21.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196   23.9999   26.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   24.4311   23.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2056   26.2075   27.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8031   25.6490   28.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.90598

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.9844   26.7618   27.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7592   26.5915   28.7335 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6964   26.6550   29.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9231   27.9932   29.5885 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1938   27.9839   28.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3025   28.0679   27.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   25.3166   28.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215   25.2099   28.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   26.1316   28.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3160   23.8143   29.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3803   26.6560   31.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   29.2004   28.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   28.8513   28.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   28.2954   30.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   29.0517   31.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4180   28.4916   33.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9964   29.2730   34.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0374   30.8078   33.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4586   31.2457   32.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0155   30.4475   31.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   27.0376   33.1169 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   26.6855   33.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   27.3917   34.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   25.3343   33.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   31.4928   35.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   28.9842   35.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394   32.6829   32.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802   33.5009   31.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   26.6770   26.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411   24.8326   22.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4742   23.9963   23.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6340   24.8462   25.1763 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0456   25.5291   25.1359 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5027   26.1103   23.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3005   25.0699   22.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   23.4918   23.7922 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   22.4633   24.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424   21.8956   25.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   22.1782   24.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   24.0750   26.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   23.9415   21.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9677   26.4721   23.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   27.7807   23.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.90247

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.1199   28.6407   30.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4933   27.6377   28.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6630   26.8186   28.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6897   27.9218   27.9089 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2313   28.7908   29.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0699   29.6163   29.5536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   26.7024   29.5479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   26.9384   29.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267   27.9439   29.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   25.7943   30.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447   26.0489   27.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   29.6973   28.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423   31.1017   29.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   27.3947   27.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   26.2668   27.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4352   25.7230   26.1287 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1585   24.4505   26.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0092   24.5699   27.7361 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3023   25.2788   28.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7262   26.5085   28.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   25.4802   25.1722 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506   24.2496   24.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   23.3237   24.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4716   24.1982   24.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3528   23.2242   28.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   24.1659   25.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2899   25.6597   30.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779   25.5416   29.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0168   29.4010   30.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   28.8291   34.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5851   28.3456   34.3985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3918   28.2978   32.8971 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8621   29.6656   32.2897 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1648   30.2637   32.8398 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0741   30.2510   34.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   27.0236   35.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   26.5904   35.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   27.2634   35.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   25.2017   35.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   28.1248   32.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   28.8611   36.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   31.6991   32.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   31.8513   31.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.89890

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.0038   30.1979   29.6567 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9335   29.1337   30.4955 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2351   28.8649   29.6763 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7013   28.4461   28.2584 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8417   29.6091   27.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5856   29.6613   28.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   29.6452   31.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   28.8632   32.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063   27.7301   32.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   29.5924   34.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   27.8251   30.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   29.2298   26.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   27.8548   26.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   28.1081   27.3037 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815   26.9176   26.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0916   25.9573   27.5247 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7279   24.9134   26.6630 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7247   24.3362   25.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8450   25.3898   24.9154 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   26.2626   25.8836 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472   26.8470   28.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720   26.5091   29.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552   25.6957   30.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345   27.2569   29.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750   23.6474   24.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1582   23.8296   27.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   24.7399   24.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   23.2822   24.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820   30.4776   30.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   26.6456   31.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9508   27.1366   30.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6549   28.3963   29.6479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7127   29.4027   30.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0712   28.8267   32.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2080   27.6524   32.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   26.0619   29.1002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   25.7075   28.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   26.2664   28.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   24.5582   27.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   29.0605   28.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   25.4841   31.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134   29.7878   33.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   29.2847   34.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.85852

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.4786   27.6121   27.4461 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7702   26.9159   28.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4003   26.6390   29.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6754   28.0333   29.5619 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4355   28.5559   28.0624 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7888   28.9128   27.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991   25.6494   28.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   25.4585   29.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4041   26.3194   29.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659   24.0551   29.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   26.1681   30.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   29.7914   28.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   29.3227   28.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   28.0381   30.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   28.1200   31.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5966   27.2456   31.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0397   27.6098   33.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1624   27.7626   34.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4104   28.5343   33.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8544   28.0170   32.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   27.5616   30.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   26.6125   30.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   25.5025   30.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   27.1205   29.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   28.5017   35.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   26.5495   33.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   28.3483   34.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   27.9162   34.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685   27.8539   26.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978   28.6764   23.3806 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1227   29.8773   23.8208 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5780   29.6263   25.2117 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9345   28.1961   25.2451 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7056   27.0662   24.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0662   27.5398   23.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   31.1117   23.7671 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234   32.3298   23.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3213   32.4564   23.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219   33.4289   23.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479   30.5556   25.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4344   29.0003   22.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8895   25.8097   24.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6895   25.0430   25.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.81397

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.8620   27.9521   30.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5751   26.4216   30.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1923   26.4006   31.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125   27.5526   32.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5570   28.9877   31.7876 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9433   28.9192   31.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442   25.4536   29.5775 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109   25.5410   28.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   26.3548   28.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   24.5078   27.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   25.1032   31.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   30.0700   32.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   30.4949   32.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   27.7126   33.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   27.1097   34.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3435   27.7851   35.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0320   27.1639   36.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0905   25.6083   36.3749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2930   25.0370   35.5952 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4073   25.6880   34.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   29.2551   35.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   30.2533   35.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   30.1226   35.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   31.5077   35.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   25.0758   37.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   27.5413   36.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   23.5584   35.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   23.2857   33.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567   27.9755   29.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   29.1165   25.6476 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0616   28.0185   25.6220 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2293   27.4359   27.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3959   28.6161   28.0299 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4702   29.8283   27.8535 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5334   30.2351   26.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   26.9833   24.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   26.2933   23.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061   26.5140   23.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   25.2623   23.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   26.6142   27.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   29.6096   24.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   31.0252   28.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   31.3946   29.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.78341

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    8.1078   24.9875   27.1364 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4189   25.9134   28.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4102   25.5206   29.5827 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0075   25.6490   28.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8528   24.6531   27.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7504   25.2182   26.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830   25.7220   28.9613 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724   26.7286   29.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4359   27.8127   28.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590   26.3100   29.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781   26.4257   30.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   24.6814   27.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   24.3907   25.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   25.3562   29.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   26.0172   30.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7072   27.5369   30.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4625   28.0206   31.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1885   27.3407   30.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3156   25.8214   30.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5210   25.5372   29.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9499   27.8128   31.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318   29.0245   31.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   29.8467   30.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256   29.2023   32.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   27.5239   31.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   29.4396   30.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841   25.2986   29.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   26.0046   29.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0745   25.3346   26.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   27.6738   22.8572 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873   28.5168   24.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5787   27.6444   25.2790 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7969   26.3385   24.8992 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1553   25.6728   23.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1328   26.7197   22.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913   29.6624   24.2673 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1754   30.8756   24.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0662   31.0872   24.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802   31.8496   24.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470   28.2744   26.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2551   28.5739   21.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   24.6146   23.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   24.7232   23.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.78308

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7907   25.8140   29.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8751   26.9664   30.3497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6702   26.7698   31.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4212   26.7531   30.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4763   25.5466   29.3097 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5590   25.9275   28.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   26.8857   31.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7785   27.9625   31.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   29.0383   31.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9593   27.6301   32.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   27.8610   32.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   25.4651   28.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   24.5009   29.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   26.6086   31.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   27.1574   32.2349 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9933   26.8821   32.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452   27.6875   33.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3659   27.6174   34.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8742   27.7528   34.4842 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2464   26.8677   33.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   27.3185   31.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   26.4884   30.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   25.3443   30.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783   27.1755   29.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   28.7151   35.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   27.1421   33.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   27.3368   35.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   26.7177   36.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415   25.9767   28.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332   28.0391   25.2315 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6556   26.7062   24.7440 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0623   25.8684   25.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9083   26.7629   26.9105 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4077   28.1932   27.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1426   28.8066   25.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   25.9992   23.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0311   25.1716   22.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   25.0067   22.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   24.5310   22.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8869   24.7508   25.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   28.7532   24.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220   29.0692   27.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   30.1359   28.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.77414

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.9611   27.5537   28.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4919   27.9340   30.1169 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2500   28.1069   31.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3528   29.1444   30.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8909   28.6056   28.8383 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1283   28.6249   28.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   26.8936   30.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759   27.0682   30.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2287   28.0406   30.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3278   25.9074   31.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   28.5837   32.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   29.5494   28.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211   29.0348   28.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   29.4985   30.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   29.1904   32.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8491   27.8046   32.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0508   27.7375   33.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8233   28.3544   34.8524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5459   29.6828   34.5464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3171   29.5551   33.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514   27.6588   31.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   26.4756   30.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   25.4757   31.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   26.5805   29.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   28.6368   35.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   26.3511   33.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   30.0392   35.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   31.4347   35.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307   27.3630   27.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3153   25.0053   25.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2320   25.8440   24.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6852   26.8932   25.3418 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2943   26.1944   26.6906 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2729   25.1497   27.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5990   24.2173   26.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8185   26.4539   23.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7390   27.4490   23.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0869   27.9033   24.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2224   27.8563   21.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   27.5261   24.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   24.0436   24.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   24.3214   28.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7355   23.6227   29.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.76885

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.3803   26.5426   30.9463 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4524   26.4336   29.5945 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1968   25.5348   28.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6183   26.1967   28.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4071   26.1923   29.8446 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6854   27.1823   30.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   25.8448   29.8694 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   26.5372   29.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   27.6742   29.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   25.7041   30.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   25.5557   27.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   26.6613   29.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7806   27.6913   28.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   25.5401   27.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   25.1301   26.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8244   24.9579   25.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6067   24.7434   23.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4697   23.7128   23.6629 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2145   23.8884   24.5426 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5932   24.0088   25.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5658   26.2752   25.6638 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811   27.3436   24.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1016   27.2507   23.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8973   28.6305   25.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   23.8441   22.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236   24.2175   23.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   22.6659   24.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   22.2538   25.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   27.3702   31.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   28.3249   35.8600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2646   28.2991   35.6045 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5299   28.2489   34.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6606   27.1015   33.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2099   26.9797   33.9791 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2335   26.9923   35.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810   29.4869   36.2273 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   29.4490   37.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   28.4726   37.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608   30.7635   37.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   27.9496   33.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   28.3463   37.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   25.6893   33.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   24.7213   34.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.75884

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.2952   24.2814   26.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8540   25.7938   27.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3184   26.2327   28.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7663   26.0096   28.5321 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870   24.4738   28.2546 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8196   24.2336   26.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3193   25.8519   27.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   24.9451   27.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695   24.0969   28.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5737   25.1416   27.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787   27.6074   28.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979   24.2862   28.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   25.1935   27.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249   26.3856   29.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   27.3248   30.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9250   27.5664   31.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1800   28.7020   32.6367 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5761   28.5845   33.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7267   28.1814   32.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3465   27.0411   31.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   27.9106   30.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   29.0477   29.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   29.9580   30.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   29.0103   28.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   29.8863   33.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   28.6657   33.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639   27.7570   33.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102   27.6559   34.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184   23.8480   25.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334   24.1963   21.4918 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9155   25.1660   22.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0487   24.7827   23.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6112   24.6220   24.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5690   23.8879   23.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5968   24.4876   22.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2176   25.1273   21.5027 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0228   26.2078   21.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   27.2398   21.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084   25.9050   20.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199   25.7853   24.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8623   24.6560   20.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   24.0390   23.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   22.8874   24.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.75457

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.7276   27.0588   28.9873 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3312   28.6483   29.1167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0754   28.9709   30.6226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0189   27.8918   31.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5750   26.3932   30.9038 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6354   26.1718   29.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   29.5280   28.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   30.6840   27.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   31.0166   27.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055   31.4723   27.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   30.3185   30.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027   25.4177   31.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   25.1399   32.9131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   28.0082   32.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   28.4695   33.7130 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2289   28.3958   34.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8739   29.0976   36.0889 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3763   28.7107   36.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1633   28.6659   34.9062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4435   27.9007   33.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   29.1079   34.4982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2475   28.9094   35.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   27.9918   35.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2556   29.9747   34.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   29.7020   37.0810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   28.6985   37.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019   27.9604   35.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   27.9544   33.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   26.7511   27.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   24.6639   28.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7546   26.0602   27.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4880   26.8803   27.5445 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2803   26.0186   27.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2437   24.5444   27.4624 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5696   23.9639   27.1751 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9008   26.7202   28.0678 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9463   27.2585   27.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0107   27.1909   26.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9482   27.9193   28.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   28.0733   26.7471 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674   23.9736   27.8510 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333   23.7254   26.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   23.9770   27.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.70958

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.7788   28.1633   33.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3874   28.4082   32.8335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6178   28.7971   31.3392 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9091   27.6427   30.5417 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3356   27.5607   30.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2603   27.0493   32.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   29.4802   33.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   29.2944   34.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   28.2472   34.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   30.5494   35.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333   28.8676   31.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6788   26.5717   29.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   25.3798   29.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   27.7688   29.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   27.2799   28.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2348   27.9535   27.8624 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8879   27.4751   26.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7815   25.9283   26.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3985   25.3369   26.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9513   25.8406   28.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   29.4522   27.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763   30.4097   28.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783   30.1751   28.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   31.7663   27.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541   25.5650   25.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862   27.8189   26.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   23.8240   26.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   23.3984   28.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   27.8200   34.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   25.4646   37.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3777   24.6267   36.2283 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2661   25.5084   35.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4667   26.8036   34.9956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3666   27.4613   36.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1824   26.4056   36.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271   23.4916   36.8019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   22.2102   36.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387   21.9451   36.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   21.2372   37.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   24.8804   34.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   24.5557   38.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   28.5065   35.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379   28.4366   34.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  1  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.69560

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.1542   25.7917   28.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7103   27.3331   29.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7999   28.1055   30.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3487   27.8693   29.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9478   26.3144   29.4805 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7768   25.7357   28.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   27.3870   29.5351 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   26.7641   30.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8184   26.2063   31.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076   26.8624   30.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1877   29.4901   30.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   26.1619   29.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680   25.8084   30.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   28.5323   30.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   28.8650   31.6623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7764   30.3334   31.9913 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7249   30.5178   33.4747 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8555   29.4229   34.1624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0854   27.9899   33.6390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0345   27.9773   32.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   31.0732   31.3776 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   32.0532   30.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   32.1969   29.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   32.9254   30.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   29.3965   35.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   31.7981   33.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   27.0464   34.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   26.1877   33.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254   25.0466   27.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   24.2746   24.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9480   25.6373   24.7471 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6493   25.7208   26.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1474   25.3305   26.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6102   24.1262   25.6723 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9799   24.3175   24.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3912   25.7822   24.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9432   26.8830   23.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2928   27.7622   23.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4235   26.8162   23.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   27.0451   26.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623   24.3101   22.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   24.0053   25.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   23.3855   26.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  6  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  1  0  0  0
 16 17  1  0  0  0  0
 17 26  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  1  0  0  0
 31 32  1  0  0  0  0
 32 40  1  6  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.67465

$$$$

 OpenBabel11041414293D

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.8980   26.7202   27.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0968   28.1568   28.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7732   27.9507   30.0540 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3462   27.2915   30.0420 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3312   25.8787   29.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5062   26.2296   27.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4655   28.6687   28.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7911   29.8285   27.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   30.4602   27.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   30.2054   27.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   29.2309   30.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   25.2095   29.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   24.3633   30.7073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   27.0253   31.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   27.7808   32.4772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7927   27.4872   32.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3209   28.4895   33.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3733   28.7169   34.9893 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8302   28.8452   34.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1404   27.7740   33.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   27.6119   31.5388 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   26.6300   31.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   25.5429   31.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471   27.0768   30.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   29.9659   35.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   27.9829   34.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   28.7200   35.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   27.6878   35.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   26.9001   26.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   24.4377   23.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9105   23.6475   24.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7003   24.6087   25.5054 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7532   25.7657   25.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0015   26.3459   23.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2370   25.2137   23.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   22.6498   24.2729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   22.7817   24.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4179   23.6804   25.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   21.6747   24.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8995   23.9917   26.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988   23.4527   22.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238   27.2281   23.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9187   27.3882   25.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3  4  1  0  0  0  0
  4 14  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 17  1  0  0  0  0
 17 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 25  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 30 41  1  6  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  6  0  0  0
 31 32  1  0  0  0  0
 32 40  1  1  0  0  0
 32 33  1  0  0  0  0
 33 29  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <minimizedAffinity>
-5.66260

$$$$
</textarea>
<textarea style="display: none;" id="lig">HETATM    1  C1  NAG A 201       5.991  25.237  25.980  1.00 32.10           C  
HETATM    2  O1  NAG A 201       6.692  24.491  24.991  1.00 46.64           O  
HETATM    3  C2  NAG A 201       4.850  24.302  26.455  1.00 29.05           C  
HETATM    4  N2  NAG A 201       4.007  23.939  25.299  1.00 30.31           N  
HETATM    5  C3  NAG A 201       4.046  24.991  27.538  1.00 14.31           C  
HETATM    6  O3  NAG A 201       3.150  24.098  28.216  1.00 28.14           O  
HETATM    7  C4  NAG A 201       5.038  25.548  28.618  1.00 41.63           C  
HETATM    8  O4  NAG A 201       4.196  26.571  29.463  1.00 46.30           O  
HETATM    9  C5  NAG A 201       6.314  26.233  28.108  1.00 38.82           C  
HETATM   10  O5  NAG A 201       6.936  25.335  27.116  1.00 32.95           O  
HETATM   11  C6  NAG A 201       7.340  26.466  29.190  1.00 50.43           C  
HETATM   12  O6  NAG A 201       7.944  25.194  29.718  1.00 38.95           O  
HETATM   13  C7  NAG A 201       3.635  22.668  25.008  1.00 19.61           C  
HETATM   14  O7  NAG A 201       3.999  21.786  25.641  1.00 24.37           O  
HETATM   15  C8  NAG A 201       2.737  22.563  23.828  1.00 14.43           C  
HETATM   16  C1  NAG A 202       3.885  26.427  30.899  1.00 24.54           C  
HETATM   17  C2  NAG A 202       3.803  27.923  31.574  1.00 38.18           C  
HETATM   18  N2  NAG A 202       5.055  28.671  31.420  1.00 47.13           N  
HETATM   19  C3  NAG A 202       3.501  27.760  33.097  1.00 40.28           C  
HETATM   20  O3  NAG A 202       3.281  29.063  33.664  1.00 44.52           O  
HETATM   21  C4  NAG A 202       2.221  26.848  33.126  1.00 31.56           C  
HETATM   22  O4  NAG A 202       1.717  26.573  34.467  1.00 37.56           O  
HETATM   23  C5  NAG A 202       2.479  25.410  32.459  1.00 25.00           C  
HETATM   24  O5  NAG A 202       2.607  25.693  31.010  1.00 56.77           O  
HETATM   25  C6  NAG A 202       1.289  24.518  32.681  1.00 41.21           C  
HETATM   26  O6  NAG A 202       0.147  25.114  31.890  1.00 29.51           O  
HETATM   27  C7  NAG A 202       5.120  29.996  31.136  1.00 36.27           C  
HETATM   28  O7  NAG A 202       4.177  30.616  30.914  1.00 77.29           O  
HETATM   29  C8  NAG A 202       6.500  30.566  31.143  1.00 25.48           C  
HETATM   30  C1  NAG A 203       0.550  26.901  35.270  1.00 31.25           C  
HETATM   31  C2  NAG A 203       0.590  26.520  36.747  1.00 50.86           C  
HETATM   32  N2  NAG A 203       0.971  25.033  36.747  1.00 55.71           N  
HETATM   33  C3  NAG A 203      -0.756  26.737  37.362  1.00 27.28           C  
HETATM   34  O3  NAG A 203      -0.603  26.737  38.795  1.00 49.98           O  
HETATM   35  C4  NAG A 203      -1.366  28.109  36.946  1.00 62.31           C  
HETATM   36  O4  NAG A 203      -2.807  28.096  37.222  1.00 75.30           O  
HETATM   37  C5  NAG A 203      -1.210  28.461  35.452  1.00 37.66           C  
HETATM   38  O5  NAG A 203       0.146  28.266  35.043  1.00 55.96           O  
HETATM   39  C6  NAG A 203      -1.512  29.931  35.193  1.00 49.19           C  
HETATM   40  O6  NAG A 203      -0.695  30.486  34.118  1.00 68.92           O  
HETATM   41  C7  NAG A 203       2.074  24.558  37.356  1.00 64.76           C  
HETATM   42  O7  NAG A 203       2.947  25.248  37.653  1.00 66.12           O  
HETATM   43  C8  NAG A 203       2.050  23.092  37.620  1.00 56.03           C  
CONECT    1    2    3   10
CONECT    2    1
CONECT    3    1    4    5
CONECT    4    3   13
CONECT    5    3    6    7
CONECT    6    5
CONECT    7    5    8    9
CONECT    8    7   16
CONECT    9    7   10   11
CONECT   10    1    9
CONECT   11    9   12
CONECT   12   11
CONECT   13    4
CONECT   13   14
CONECT   13   14
CONECT   13   15
CONECT   14   13
CONECT   14   13
CONECT   15   13
CONECT   16    8   17   24
CONECT   17   16   18   19
CONECT   18   17   27
CONECT   19   17   20   21
CONECT   20   19
CONECT   21   19   22   23
CONECT   22   21   30
CONECT   23   21   24   25
CONECT   24   16   23
CONECT   25   23   26
CONECT   26   25
CONECT   27   18
CONECT   27   28
CONECT   27   28
CONECT   27   29
CONECT   28   27
CONECT   28   27
CONECT   29   27
CONECT   30   22   31   38
CONECT   31   30   32   33
CONECT   32   31   41
CONECT   33   31   34   35
CONECT   34   33
CONECT   35   33   36   37
CONECT   36   35
CONECT   37   35   38   39
CONECT   38   30   37
CONECT   39   37   40
CONECT   40   39
CONECT   41   32
CONECT   41   42
CONECT   41   42
CONECT   41   43
CONECT   42   41
CONECT   42   41
CONECT   43   41
END
</textarea>
<textarea style="display: none;" id="rec">ATOM      1  N   LYS A   1       3.398   9.981  10.408  1.00 30.48           N  
ATOM      2  CA  LYS A   1       2.459  10.365   9.364  1.00 28.03           C  
ATOM      3  C   LYS A   1       2.458  11.880   9.149  1.00 21.93           C  
ATOM      4  O   LYS A   1       2.481  12.672  10.100  1.00 14.10           O  
ATOM      5  CB  LYS A   1       1.026   9.935   9.695  1.00 30.54           C  
ATOM      6  CG  LYS A   1       0.028  10.169   8.558  1.00 37.93           C  
ATOM      7  CD  LYS A   1      -1.415  10.089   9.048  1.00 33.23           C  
ATOM      8  CE  LYS A   1      -2.357  10.822   8.082  1.00 32.17           C  
ATOM      9  NZ  LYS A   1      -3.661  10.090   8.025  1.00 31.92           N1+
ATOM     10  N   VAL A   2       2.429  12.232   7.880  1.00 17.30           N  
ATOM     11  CA  VAL A   2       2.395  13.653   7.465  1.00 14.47           C  
ATOM     12  C   VAL A   2       0.977  13.868   6.903  1.00 17.58           C  
ATOM     13  O   VAL A   2       0.642  13.368   5.826  1.00 32.65           O  
ATOM     14  CB  VAL A   2       3.533  14.012   6.536  1.00 22.88           C  
ATOM     15  CG1 VAL A   2       3.463  15.446   6.029  1.00 17.60           C  
ATOM     16  CG2 VAL A   2       4.896  13.752   7.185  1.00 25.10           C  
ATOM     17  N   PHE A   3       0.202  14.602   7.679  1.00 24.88           N  
ATOM     18  CA  PHE A   3      -1.182  14.930   7.362  1.00 25.54           C  
ATOM     19  C   PHE A   3      -1.323  16.027   6.307  1.00 44.91           C  
ATOM     20  O   PHE A   3      -0.451  16.906   6.207  1.00 27.79           O  
ATOM     21  CB  PHE A   3      -1.912  15.431   8.640  1.00 24.13           C  
ATOM     22  CG  PHE A   3      -2.504  14.407   9.541  1.00 18.68           C  
ATOM     23  CD1 PHE A   3      -1.727  13.761  10.505  1.00 18.71           C  
ATOM     24  CD2 PHE A   3      -3.860  14.088   9.439  1.00 19.15           C  
ATOM     25  CE1 PHE A   3      -2.303  12.797  11.353  1.00 26.64           C  
ATOM     26  CE2 PHE A   3      -4.441  13.143  10.262  1.00 22.36           C  
ATOM     27  CZ  PHE A   3      -3.659  12.495  11.226  1.00 17.81           C  
ATOM     28  N   GLY A   4      -2.430  15.953   5.586  1.00 17.72           N  
ATOM     29  CA  GLY A   4      -2.751  16.990   4.552  1.00 31.68           C  
ATOM     30  C   GLY A   4      -3.547  18.053   5.370  1.00 17.02           C  
ATOM     31  O   GLY A   4      -4.114  17.681   6.421  1.00 17.27           O  
ATOM     32  N   ARG A   5      -3.566  19.276   4.911  1.00 23.79           N  
ATOM     33  CA  ARG A   5      -4.263  20.383   5.589  1.00 19.38           C  
ATOM     34  C   ARG A   5      -5.696  20.017   5.939  1.00 29.92           C  
ATOM     35  O   ARG A   5      -6.048  19.981   7.141  1.00 28.65           O  
ATOM     36  CB  ARG A   5      -4.202  21.690   4.772  1.00 15.01           C  
ATOM     37  CG  ARG A   5      -4.673  22.912   5.555  1.00  7.22           C  
ATOM     38  CD  ARG A   5      -4.468  24.256   4.862  1.00 32.04           C  
ATOM     39  NE  ARG A   5      -4.855  24.191   3.491  1.00 39.10           N  
ATOM     40  CZ  ARG A   5      -6.080  24.419   3.022  1.00 21.11           C  
ATOM     41  NH1 ARG A   5      -7.143  24.794   3.846  1.00 36.18           N1+
ATOM     42  NH2 ARG A   5      -6.355  24.278   1.759  1.00 47.30           N  
ATOM     43  N   CYS A   6      -6.494  19.744   4.929  1.00 31.37           N  
ATOM     44  CA  CYS A   6      -7.927  19.378   5.088  1.00 32.81           C  
ATOM     45  C   CYS A   6      -8.096  18.138   5.922  1.00 19.65           C  
ATOM     46  O   CYS A   6      -8.951  18.087   6.840  1.00 24.72           O  
ATOM     47  CB  CYS A   6      -8.579  19.336   3.697  1.00 25.91           C  
ATOM     48  SG  CYS A   6      -8.763  21.096   3.142  1.00 29.62           S  
ATOM     49  N   GLU A   7      -7.275  17.144   5.630  1.00 19.41           N  
ATOM     50  CA  GLU A   7      -7.285  15.889   6.363  1.00 27.46           C  
ATOM     51  C   GLU A   7      -7.215  16.114   7.871  1.00 28.60           C  
ATOM     52  O   GLU A   7      -8.012  15.554   8.648  1.00 20.67           O  
ATOM     53  CB  GLU A   7      -6.066  15.041   5.997  1.00 16.86           C  
ATOM     54  CG  GLU A   7      -6.092  13.584   6.483  1.00 32.99           C  
ATOM     55  CD  GLU A   7      -4.912  12.777   5.999  1.00 31.30           C  
ATOM     56  OE1 GLU A   7      -3.945  13.298   5.403  1.00 36.16           O  
ATOM     57  OE2 GLU A   7      -5.039  11.570   6.267  1.00 35.15           O1-
ATOM     58  N   LEU A   8      -6.242  16.934   8.265  1.00 20.93           N  
ATOM     59  CA  LEU A   8      -6.013  17.248   9.682  1.00 18.37           C  
ATOM     60  C   LEU A   8      -7.184  17.999  10.289  1.00 12.20           C  
ATOM     61  O   LEU A   8      -7.616  17.691  11.414  1.00 20.78           O  
ATOM     62  CB  LEU A   8      -4.660  17.985   9.810  1.00 18.37           C  
ATOM     63  CG  LEU A   8      -4.268  18.305  11.264  1.00 20.77           C  
ATOM     64  CD1 LEU A   8      -3.830  17.042  12.004  1.00 18.41           C  
ATOM     65  CD2 LEU A   8      -3.155  19.339  11.230  1.00 20.24           C  
ATOM     66  N   ALA A   9      -7.660  18.968   9.529  1.00 17.56           N  
ATOM     67  CA  ALA A   9      -8.796  19.804   9.923  1.00 18.32           C  
ATOM     68  C   ALA A   9      -9.964  18.897  10.316  1.00 13.30           C  
ATOM     69  O   ALA A   9     -10.573  19.060  11.379  1.00 23.27           O  
ATOM     70  CB  ALA A   9      -9.180  20.746   8.795  1.00 13.96           C  
ATOM     71  N   ALA A  10     -10.228  17.946   9.435  1.00 16.02           N  
ATOM     72  CA  ALA A  10     -11.317  16.976   9.620  1.00 26.28           C  
ATOM     73  C   ALA A  10     -11.109  16.094  10.836  1.00 18.11           C  
ATOM     74  O   ALA A  10     -12.067  15.806  11.580  1.00 19.85           O  
ATOM     75  CB  ALA A  10     -11.470  16.138   8.347  1.00 36.67           C  
ATOM     76  N   ALA A  11      -9.863  15.675  11.030  1.00 18.46           N  
ATOM     77  CA  ALA A  11      -9.506  14.804  12.157  1.00 18.53           C  
ATOM     78  C   ALA A  11      -9.631  15.520  13.489  1.00 30.31           C  
ATOM     79  O   ALA A  11     -10.005  14.871  14.489  1.00 27.18           O  
ATOM     80  CB  ALA A  11      -8.095  14.238  11.970  1.00 27.90           C  
ATOM     81  N   MET A  12      -9.311  16.812  13.470  1.00 31.55           N  
ATOM     82  CA  MET A  12      -9.395  17.605  14.721  1.00 21.54           C  
ATOM     83  C   MET A  12     -10.870  17.885  15.000  1.00 24.05           C  
ATOM     84  O   MET A  12     -11.287  17.772  16.171  1.00 31.91           O  
ATOM     85  CB  MET A  12      -8.543  18.869  14.648  1.00 17.89           C  
ATOM     86  CG  MET A  12      -7.064  18.516  14.692  1.00 22.50           C  
ATOM     87  SD  MET A  12      -6.103  20.049  14.352  1.00 29.85           S  
ATOM     88  CE  MET A  12      -4.578  19.646  15.242  1.00 17.96           C  
ATOM     89  N   LYS A  13     -11.596  18.234  13.953  1.00 18.15           N  
ATOM     90  CA  LYS A  13     -13.023  18.542  14.069  1.00127.09           C  
ATOM     91  C   LYS A  13     -13.771  17.375  14.721  1.00 18.36           C  
ATOM     92  O   LYS A  13     -14.599  17.649  15.599  1.00 27.01           O  
ATOM     93  CB  LYS A  13     -13.711  18.857  12.747  1.00 21.82           C  
ATOM     94  CG  LYS A  13     -15.156  19.324  12.916  1.00 31.61           C  
ATOM     95  CD  LYS A  13     -15.645  20.170  11.740  1.00 48.39           C  
ATOM     96  CE  LYS A  13     -17.165  20.161  11.585  1.00 40.36           C  
ATOM     97  NZ  LYS A  13     -17.710  21.469  11.195  1.00 48.69           N1+
ATOM     98  N   ARG A  14     -13.457  16.179  14.269  1.00 17.18           N  
ATOM     99  CA  ARG A  14     -14.162  14.979  14.828  1.00 20.10           C  
ATOM    100  C   ARG A  14     -13.731  14.685  16.243  1.00 18.01           C  
ATOM    101  O   ARG A  14     -14.455  13.958  16.968  1.00 24.19           O  
ATOM    102  CB  ARG A  14     -14.020  13.803  13.875  1.00 29.88           C  
ATOM    103  CG  ARG A  14     -12.839  12.901  13.954  1.00 36.71           C  
ATOM    104  CD  ARG A  14     -12.910  11.727  13.024  1.00 44.24           C  
ATOM    105  NE  ARG A  14     -12.172  10.587  13.581  1.00 37.13           N  
ATOM    106  CZ  ARG A  14     -12.701   9.693  14.416  1.00 52.70           C  
ATOM    107  NH1 ARG A  14     -13.949   9.785  14.880  1.00 46.44           N1+
ATOM    108  NH2 ARG A  14     -11.941   8.663  14.802  1.00 55.01           N  
ATOM    109  N   HIS A  15     -12.587  15.240  16.630  1.00 26.83           N  
ATOM    110  CA  HIS A  15     -12.049  15.016  17.991  1.00 28.16           C  
ATOM    111  C   HIS A  15     -12.395  16.120  18.963  1.00 30.65           C  
ATOM    112  O   HIS A  15     -11.824  16.172  20.073  1.00 27.86           O  
ATOM    113  CB  HIS A  15     -10.535  14.718  17.967  1.00 19.64           C  
ATOM    114  CG  HIS A  15     -10.263  13.295  17.556  1.00 23.18           C  
ATOM    115  CD2 HIS A  15     -10.347  12.158  18.283  1.00 21.10           C  
ATOM    116  ND1 HIS A  15      -9.862  12.914  16.302  1.00 27.92           N  
ATOM    117  CE1 HIS A  15      -9.706  11.596  16.269  1.00 39.77           C  
ATOM    118  NE2 HIS A  15      -9.998  11.124  17.457  1.00 35.82           N  
ATOM    119  N   GLY A  16     -13.328  16.985  18.604  1.00 27.63           N  
ATOM    120  CA  GLY A  16     -13.831  18.068  19.378  1.00 23.39           C  
ATOM    121  C   GLY A  16     -13.128  19.362  19.522  1.00 16.87           C  
ATOM    122  O   GLY A  16     -13.458  20.123  20.485  1.00 27.47           O  
ATOM    123  N   LEU A  17     -12.201  19.696  18.642  1.00 37.14           N  
ATOM    124  CA  LEU A  17     -11.434  20.948  18.708  1.00 14.44           C  
ATOM    125  C   LEU A  17     -12.055  22.161  18.086  1.00 32.89           C  
ATOM    126  O   LEU A  17     -11.646  23.281  18.560  1.00 27.57           O  
ATOM    127  CB  LEU A  17     -10.024  20.584  18.176  1.00 21.97           C  
ATOM    128  CG  LEU A  17      -8.872  20.544  19.155  1.00 24.88           C  
ATOM    129  CD1 LEU A  17      -9.190  19.926  20.511  1.00 17.30           C  
ATOM    130  CD2 LEU A  17      -7.752  19.706  18.493  1.00 41.85           C  
ATOM    131  N   ASP A  18     -12.959  22.067  17.140  1.00 31.38           N  
ATOM    132  CA  ASP A  18     -13.582  23.272  16.546  1.00 21.13           C  
ATOM    133  C   ASP A  18     -14.301  23.810  17.798  1.00 20.63           C  
ATOM    134  O   ASP A  18     -15.147  23.027  18.369  1.00 51.29           O  
ATOM    135  CB  ASP A  18     -14.452  22.997  15.329  1.00 27.25           C  
ATOM    136  CG  ASP A  18     -14.850  24.264  14.578  1.00 55.72           C  
ATOM    137  OD1 ASP A  18     -14.376  25.407  14.944  1.00 33.04           O  
ATOM    138  OD2 ASP A  18     -15.661  24.193  13.577  1.00 56.39           O1-
ATOM    139  N   ASN A  19     -13.803  25.054  18.137  1.00 24.88           N  
ATOM    140  CA  ASN A  19     -14.272  25.952  19.168  1.00 27.40           C  
ATOM    141  C   ASN A  19     -14.105  25.411  20.624  1.00 18.01           C  
ATOM    142  O   ASN A  19     -14.851  25.794  21.537  1.00 24.33           O  
ATOM    143  CB  ASN A  19     -15.686  26.289  18.885  1.00 22.33           C  
ATOM    144  CG  ASN A  19     -15.631  27.246  17.681  1.00 25.42           C  
ATOM    145  ND2 ASN A  19     -16.691  27.965  17.361  1.00 59.81           N  
ATOM    146  OD1 ASN A  19     -14.600  27.341  17.017  1.00 35.56           O  
ATOM    147  N   TYR A  20     -13.118  24.522  20.844  1.00 22.00           N  
ATOM    148  CA  TYR A  20     -12.849  24.016  22.223  1.00 18.92           C  
ATOM    149  C   TYR A  20     -12.197  25.178  22.995  1.00 42.49           C  
ATOM    150  O   TYR A  20     -11.094  25.632  22.656  1.00 30.71           O  
ATOM    151  CB  TYR A  20     -11.902  22.771  22.218  1.00 17.78           C  
ATOM    152  CG  TYR A  20     -11.730  22.105  23.637  1.00 23.82           C  
ATOM    153  CD1 TYR A  20     -10.726  22.518  24.508  1.00 25.44           C  
ATOM    154  CD2 TYR A  20     -12.580  21.063  24.072  1.00 21.69           C  
ATOM    155  CE1 TYR A  20     -10.575  21.951  25.769  1.00 24.30           C  
ATOM    156  CE2 TYR A  20     -12.424  20.495  25.336  1.00 25.56           C  
ATOM    157  CZ  TYR A  20     -11.422  20.946  26.182  1.00 25.28           C  
ATOM    158  OH  TYR A  20     -11.276  20.398  27.418  1.00 35.49           O  
ATOM    159  N   ARG A  21     -12.914  25.610  24.002  1.00 21.19           N  
ATOM    160  CA  ARG A  21     -12.522  26.730  24.885  1.00 13.01           C  
ATOM    161  C   ARG A  21     -12.444  28.038  24.102  1.00 18.13           C  
ATOM    162  O   ARG A  21     -11.603  28.931  24.380  1.00 30.30           O  
ATOM    163  CB  ARG A  21     -11.159  26.502  25.566  1.00 21.94           C  
ATOM    164  CG  ARG A  21     -11.203  25.441  26.689  1.00 39.03           C  
ATOM    165  CD  ARG A  21     -11.540  25.954  28.071  1.00 43.17           C  
ATOM    166  NE  ARG A  21     -11.271  24.928  29.097  1.00 46.07           N  
ATOM    167  CZ  ARG A  21     -12.052  24.684  30.153  1.00 69.47           C  
ATOM    168  NH1 ARG A  21     -13.176  25.385  30.358  1.00 78.93           N1+
ATOM    169  NH2 ARG A  21     -11.795  23.745  31.074  1.00 47.31           N  
ATOM    170  N   GLY A  22     -13.302  28.174  23.110  1.00 35.06           N  
ATOM    171  CA  GLY A  22     -13.410  29.317  22.239  1.00 17.30           C  
ATOM    172  C   GLY A  22     -12.422  29.462  21.122  1.00 17.96           C  
ATOM    173  O   GLY A  22     -12.410  30.542  20.472  1.00 20.91           O  
ATOM    174  N   TYR A  23     -11.601  28.473  20.841  1.00 17.10           N  
ATOM    175  CA  TYR A  23     -10.603  28.509  19.769  1.00 25.24           C  
ATOM    176  C   TYR A  23     -11.100  27.804  18.506  1.00150.80           C  
ATOM    177  O   TYR A  23     -11.295  26.588  18.499  1.00 17.84           O  
ATOM    178  CB  TYR A  23      -9.269  27.884  20.235  1.00 17.90           C  
ATOM    179  CG  TYR A  23      -8.543  28.724  21.266  1.00  9.30           C  
ATOM    180  CD1 TYR A  23      -7.725  29.793  20.890  1.00 11.51           C  
ATOM    181  CD2 TYR A  23      -8.682  28.442  22.624  1.00 27.56           C  
ATOM    182  CE1 TYR A  23      -7.065  30.564  21.844  1.00 20.21           C  
ATOM    183  CE2 TYR A  23      -8.023  29.201  23.588  1.00 20.14           C  
ATOM    184  CZ  TYR A  23      -7.219  30.260  23.197  1.00 28.26           C  
ATOM    185  OH  TYR A  23      -6.587  30.977  24.183  1.00 18.35           O  
ATOM    186  N   SER A  24     -11.283  28.585  17.461  1.00 24.79           N  
ATOM    187  CA  SER A  24     -11.757  28.099  16.150  1.00 20.22           C  
ATOM    188  C   SER A  24     -10.750  27.119  15.543  1.00 20.78           C  
ATOM    189  O   SER A  24      -9.546  27.166  15.832  1.00 17.54           O  
ATOM    190  CB  SER A  24     -12.026  29.263  15.213  1.00 43.96           C  
ATOM    191  OG  SER A  24     -10.826  29.919  14.829  1.00 27.73           O  
ATOM    192  N   LEU A  25     -11.264  26.238  14.690  1.00 22.79           N  
ATOM    193  CA  LEU A  25     -10.514  25.211  14.000  1.00 16.06           C  
ATOM    194  C   LEU A  25      -9.248  25.717  13.310  1.00 13.32           C  
ATOM    195  O   LEU A  25      -8.223  25.012  13.306  1.00 11.01           O  
ATOM    196  CB  LEU A  25     -11.407  24.495  12.955  1.00 22.93           C  
ATOM    197  CG  LEU A  25     -11.424  22.987  12.915  1.00 31.28           C  
ATOM    198  CD1 LEU A  25     -12.227  22.493  11.690  1.00 24.34           C  
ATOM    199  CD2 LEU A  25     -10.016  22.407  12.845  1.00 33.61           C  
ATOM    200  N   GLY A  26      -9.360  26.902  12.732  1.00 17.82           N  
ATOM    201  CA  GLY A  26      -8.233  27.525  12.032  1.00 20.20           C  
ATOM    202  C   GLY A  26      -7.042  27.685  12.966  1.00 12.49           C  
ATOM    203  O   GLY A  26      -5.894  27.551  12.502  1.00 21.63           O  
ATOM    204  N   ASN A  27      -7.290  27.967  14.234  1.00 11.91           N  
ATOM    205  CA  ASN A  27      -6.248  28.148  15.252  1.00 18.61           C  
ATOM    206  C   ASN A  27      -5.381  26.889  15.427  1.00  7.63           C  
ATOM    207  O   ASN A  27      -4.145  26.962  15.388  1.00 18.08           O  
ATOM    208  CB  ASN A  27      -6.842  28.585  16.616  1.00 30.68           C  
ATOM    209  CG  ASN A  27      -7.205  30.062  16.574  1.00 15.10           C  
ATOM    210  ND2 ASN A  27      -8.512  30.328  16.590  1.00 25.27           N  
ATOM    211  OD1 ASN A  27      -6.326  30.918  16.517  1.00 17.09           O  
ATOM    212  N   TRP A  28      -6.040  25.771  15.621  1.00 18.41           N  
ATOM    213  CA  TRP A  28      -5.438  24.457  15.817  1.00 20.31           C  
ATOM    214  C   TRP A  28      -4.647  23.992  14.607  1.00 15.94           C  
ATOM    215  O   TRP A  28      -3.528  23.467  14.769  1.00 16.27           O  
ATOM    216  CB  TRP A  28      -6.531  23.402  16.196  1.00 16.00           C  
ATOM    217  CG  TRP A  28      -7.210  23.772  17.474  1.00 15.93           C  
ATOM    218  CD1 TRP A  28      -8.449  24.336  17.632  1.00 11.52           C  
ATOM    219  CD2 TRP A  28      -6.664  23.615  18.793  1.00 20.92           C  
ATOM    220  CE2 TRP A  28      -7.626  24.099  19.702  1.00 14.35           C  
ATOM    221  CE3 TRP A  28      -5.458  23.100  19.274  1.00 13.05           C  
ATOM    222  NE1 TRP A  28      -8.698  24.533  18.974  1.00 24.17           N  
ATOM    223  CZ2 TRP A  28      -7.416  24.089  21.073  1.00 12.68           C  
ATOM    224  CZ3 TRP A  28      -5.248  23.093  20.634  1.00 15.34           C  
ATOM    225  CH2 TRP A  28      -6.206  23.578  21.521  1.00 14.37           C  
ATOM    226  N   VAL A  29      -5.220  24.175  13.432  1.00 12.31           N  
ATOM    227  CA  VAL A  29      -4.550  23.757  12.174  1.00 18.06           C  
ATOM    228  C   VAL A  29      -3.291  24.587  11.975  1.00 16.99           C  
ATOM    229  O   VAL A  29      -2.215  24.068  11.637  1.00 18.28           O  
ATOM    230  CB  VAL A  29      -5.553  23.795  11.004  1.00 14.78           C  
ATOM    231  CG1 VAL A  29      -4.927  23.574   9.645  1.00 17.35           C  
ATOM    232  CG2 VAL A  29      -6.684  22.783  11.208  1.00 13.42           C  
ATOM    233  N   CYS A  30      -3.435  25.877  12.197  1.00 10.19           N  
ATOM    234  CA  CYS A  30      -2.341  26.836  12.062  1.00 17.64           C  
ATOM    235  C   CYS A  30      -1.221  26.491  13.042  1.00 21.81           C  
ATOM    236  O   CYS A  30      -0.044  26.499  12.661  1.00 14.08           O  
ATOM    237  CB  CYS A  30      -2.870  28.256  12.262  1.00 10.62           C  
ATOM    238  SG  CYS A  30      -1.542  29.505  12.045  1.00 19.07           S  
ATOM    239  N   ALA A  31      -1.615  26.199  14.277  1.00 19.96           N  
ATOM    240  CA  ALA A  31      -0.652  25.831  15.332  1.00  8.43           C  
ATOM    241  C   ALA A  31       0.115  24.567  14.913  1.00 13.53           C  
ATOM    242  O   ALA A  31       1.350  24.566  15.016  1.00 13.80           O  
ATOM    243  CB  ALA A  31      -1.345  25.629  16.657  1.00  9.87           C  
ATOM    244  N   ALA A  32      -0.591  23.543  14.456  1.00 17.96           N  
ATOM    245  CA  ALA A  32       0.023  22.275  14.023  1.00 15.96           C  
ATOM    246  C   ALA A  32       1.003  22.492  12.871  1.00 22.53           C  
ATOM    247  O   ALA A  32       2.105  21.905  12.831  1.00 20.61           O  
ATOM    248  CB  ALA A  32      -1.025  21.243  13.631  1.00 20.40           C  
ATOM    249  N   LYS A  33       0.605  23.332  11.939  1.00 15.87           N  
ATOM    250  CA  LYS A  33       1.411  23.673  10.775  1.00  6.64           C  
ATOM    251  C   LYS A  33       2.779  24.231  11.198  1.00 29.48           C  
ATOM    252  O   LYS A  33       3.813  23.738  10.729  1.00 21.25           O  
ATOM    253  CB  LYS A  33       0.745  24.701   9.864  1.00 11.25           C  
ATOM    254  CG  LYS A  33       1.643  25.227   8.730  1.00 35.21           C  
ATOM    255  CD  LYS A  33       1.957  24.153   7.694  1.00 20.85           C  
ATOM    256  CE  LYS A  33       3.065  24.586   6.746  1.00 25.78           C  
ATOM    257  NZ  LYS A  33       3.149  23.608   5.620  1.00 38.98           N1+
ATOM    258  N   PHE A  34       2.715  25.242  12.046  1.00 13.85           N  
ATOM    259  CA  PHE A  34       3.988  25.898  12.488  1.00 15.43           C  
ATOM    260  C   PHE A  34       4.731  25.130  13.523  1.00 19.26           C  
ATOM    261  O   PHE A  34       5.999  25.307  13.572  1.00 24.46           O  
ATOM    262  CB  PHE A  34       3.701  27.391  12.771  1.00 11.42           C  
ATOM    263  CG  PHE A  34       3.282  28.101  11.497  1.00 20.32           C  
ATOM    264  CD1 PHE A  34       4.070  28.036  10.343  1.00 20.54           C  
ATOM    265  CD2 PHE A  34       2.097  28.821  11.488  1.00 11.51           C  
ATOM    266  CE1 PHE A  34       3.665  28.687   9.177  1.00 22.73           C  
ATOM    267  CE2 PHE A  34       1.680  29.478  10.336  1.00 20.23           C  
ATOM    268  CZ  PHE A  34       2.461  29.410   9.179  1.00 20.64           C  
ATOM    269  N   GLU A  35       4.070  24.294  14.287  1.00 21.55           N  
ATOM    270  CA  GLU A  35       4.773  23.503  15.304  1.00 11.54           C  
ATOM    271  C   GLU A  35       5.504  22.301  14.754  1.00 16.17           C  
ATOM    272  O   GLU A  35       6.674  22.101  15.131  1.00 22.50           O  
ATOM    273  CB  GLU A  35       3.794  23.011  16.373  1.00  9.86           C  
ATOM    274  CG  GLU A  35       3.339  23.995  17.450  1.00 24.06           C  
ATOM    275  CD  GLU A  35       4.384  24.636  18.305  1.00 19.92           C  
ATOM    276  OE1 GLU A  35       5.546  24.201  18.417  1.00 33.80           O  
ATOM    277  OE2 GLU A  35       3.979  25.666  18.907  1.00 20.07           O1-
ATOM    278  N   SER A  36       4.846  21.516  13.913  1.00 19.87           N  
ATOM    279  CA  SER A  36       5.422  20.292  13.353  1.00  9.91           C  
ATOM    280  C   SER A  36       5.344  20.092  11.871  1.00 29.74           C  
ATOM    281  O   SER A  36       5.826  19.023  11.382  1.00 24.94           O  
ATOM    282  CB  SER A  36       4.688  19.107  14.061  1.00 29.55           C  
ATOM    283  OG  SER A  36       3.342  19.046  13.583  1.00 19.32           O  
ATOM    284  N   ASN A  37       4.788  21.010  11.128  1.00 17.91           N  
ATOM    285  CA  ASN A  37       4.627  20.925   9.674  1.00 22.19           C  
ATOM    286  C   ASN A  37       3.742  19.717   9.332  1.00 17.72           C  
ATOM    287  O   ASN A  37       3.907  19.012   8.327  1.00 19.64           O  
ATOM    288  CB  ASN A  37       5.973  20.929   8.941  1.00 20.13           C  
ATOM    289  CG  ASN A  37       5.787  21.439   7.519  1.00 16.58           C  
ATOM    290  ND2 ASN A  37       6.620  20.948   6.617  1.00 51.08           N  
ATOM    291  OD1 ASN A  37       4.894  22.257   7.256  1.00 50.79           O  
ATOM    292  N   PHE A  38       2.778  19.497  10.208  1.00 14.01           N  
ATOM    293  CA  PHE A  38       1.782  18.439  10.137  1.00 13.42           C  
ATOM    294  C   PHE A  38       2.354  17.026  10.229  1.00 10.00           C  
ATOM    295  O   PHE A  38       1.691  16.065   9.776  1.00 15.20           O  
ATOM    296  CB  PHE A  38       0.960  18.586   8.839  1.00 16.39           C  
ATOM    297  CG  PHE A  38       0.200  19.847   8.642  1.00 13.66           C  
ATOM    298  CD1 PHE A  38      -0.421  20.514   9.697  1.00 16.84           C  
ATOM    299  CD2 PHE A  38       0.086  20.374   7.344  1.00 18.67           C  
ATOM    300  CE1 PHE A  38      -1.138  21.679   9.490  1.00 28.09           C  
ATOM    301  CE2 PHE A  38      -0.636  21.557   7.116  1.00 26.09           C  
ATOM    302  CZ  PHE A  38      -1.240  22.202   8.198  1.00 27.35           C  
ATOM    303  N   ASN A  39       3.522  16.915  10.787  1.00 16.70           N  
ATOM    304  CA  ASN A  39       4.212  15.607  10.940  1.00 16.06           C  
ATOM    305  C   ASN A  39       4.038  15.113  12.367  1.00 10.80           C  
ATOM    306  O   ASN A  39       4.498  15.778  13.321  1.00 20.59           O  
ATOM    307  CB  ASN A  39       5.678  15.732  10.513  1.00 28.18           C  
ATOM    308  CG  ASN A  39       6.506  14.470  10.567  1.00 18.41           C  
ATOM    309  ND2 ASN A  39       7.835  14.606  10.385  1.00 27.06           N  
ATOM    310  OD1 ASN A  39       6.022  13.346  10.765  1.00 30.24           O  
ATOM    311  N   THR A  40       3.393  13.961  12.483  1.00 17.77           N  
ATOM    312  CA  THR A  40       3.143  13.348  13.783  1.00 16.90           C  
ATOM    313  C   THR A  40       4.438  12.872  14.447  1.00 23.60           C  
ATOM    314  O   THR A  40       4.425  12.739  15.689  1.00 17.65           O  
ATOM    315  CB  THR A  40       2.107  12.151  13.727  1.00 21.87           C  
ATOM    316  CG2 THR A  40       0.745  12.505  13.131  1.00 12.98           C  
ATOM    317  OG1 THR A  40       2.770  11.075  12.976  1.00 18.31           O  
ATOM    318  N   GLN A  41       5.471  12.630  13.657  1.00 13.63           N  
ATOM    319  CA  GLN A  41       6.748  12.129  14.208  1.00  9.23           C  
ATOM    320  C   GLN A  41       7.734  13.185  14.621  1.00 20.41           C  
ATOM    321  O   GLN A  41       8.859  12.819  15.091  1.00 23.98           O  
ATOM    322  CB  GLN A  41       7.406  11.148  13.191  1.00 14.66           C  
ATOM    323  CG  GLN A  41       6.556   9.876  12.994  1.00 19.36           C  
ATOM    324  CD  GLN A  41       7.343   8.787  12.286  1.00 20.86           C  
ATOM    325  NE2 GLN A  41       7.134   8.675  10.977  1.00 25.41           N  
ATOM    326  OE1 GLN A  41       8.133   8.055  12.877  1.00 30.75           O  
ATOM    327  N   ALA A  42       7.394  14.441  14.491  1.00 15.87           N  
ATOM    328  CA  ALA A  42       8.275  15.565  14.849  1.00 19.21           C  
ATOM    329  C   ALA A  42       8.685  15.583  16.321  1.00 11.94           C  
ATOM    330  O   ALA A  42       7.901  15.365  17.250  1.00 19.77           O  
ATOM    331  CB  ALA A  42       7.588  16.871  14.434  1.00 12.53           C  
ATOM    332  N   THR A  43       9.987  15.856  16.505  1.00 15.11           N  
ATOM    333  CA  THR A  43      10.590  15.957  17.834  1.00  5.61           C  
ATOM    334  C   THR A  43      11.619  17.095  17.803  1.00 29.78           C  
ATOM    335  O   THR A  43      12.291  17.288  16.776  1.00 25.85           O  
ATOM    336  CB  THR A  43      11.231  14.644  18.404  1.00  9.66           C  
ATOM    337  CG2 THR A  43      10.267  13.485  18.623  1.00 16.52           C  
ATOM    338  OG1 THR A  43      12.301  14.293  17.445  1.00 19.84           O  
ATOM    339  N   ASN A  44      11.708  17.793  18.917  1.00 25.48           N  
ATOM    340  CA  ASN A  44      12.646  18.904  19.089  1.00 19.32           C  
ATOM    341  C   ASN A  44      13.087  19.008  20.557  1.00 11.06           C  
ATOM    342  O   ASN A  44      12.240  19.075  21.454  1.00 23.76           O  
ATOM    343  CB  ASN A  44      12.034  20.219  18.596  1.00 23.24           C  
ATOM    344  CG  ASN A  44      11.975  20.294  17.074  1.00 43.73           C  
ATOM    345  ND2 ASN A  44      10.759  20.196  16.528  1.00 31.01           N  
ATOM    346  OD1 ASN A  44      13.008  20.426  16.405  1.00 28.50           O  
ATOM    347  N   ARG A  45      14.399  19.034  20.724  1.00 19.28           N  
ATOM    348  CA  ARG A  45      14.998  19.139  22.080  1.00 19.42           C  
ATOM    349  C   ARG A  45      15.208  20.611  22.422  1.00 45.70           C  
ATOM    350  O   ARG A  45      15.572  21.411  21.542  1.00 32.70           O  
ATOM    351  CB  ARG A  45      16.292  18.340  22.203  1.00 21.48           C  
ATOM    352  CG  ARG A  45      16.762  18.204  23.657  1.00 29.36           C  
ATOM    353  CD  ARG A  45      16.764  16.789  24.115  1.00 38.47           C  
ATOM    354  NE  ARG A  45      18.051  16.149  23.876  1.00 51.82           N  
ATOM    355  CZ  ARG A  45      18.787  15.530  24.792  1.00 51.54           C  
ATOM    356  NH1 ARG A  45      18.256  14.858  25.806  1.00 35.24           N1+
ATOM    357  NH2 ARG A  45      20.125  15.582  24.693  1.00 68.38           N  
ATOM    358  N   ASN A  46      14.978  20.943  23.680  1.00 30.55           N  
ATOM    359  CA  ASN A  46      15.107  22.294  24.226  1.00 15.53           C  
ATOM    360  C   ASN A  46      16.316  22.388  25.185  1.00 17.11           C  
ATOM    361  O   ASN A  46      16.870  21.404  25.672  1.00 22.64           O  
ATOM    362  CB  ASN A  46      13.840  22.757  24.933  1.00 20.53           C  
ATOM    363  CG  ASN A  46      12.557  22.587  24.149  1.00 18.45           C  
ATOM    364  ND2 ASN A  46      11.796  21.556  24.487  1.00 25.81           N  
ATOM    365  OD1 ASN A  46      12.262  23.387  23.254  1.00 29.18           O  
ATOM    366  N   THR A  47      16.673  23.632  25.430  1.00 37.31           N  
ATOM    367  CA  THR A  47      17.780  24.037  26.288  1.00 42.32           C  
ATOM    368  C   THR A  47      17.702  23.496  27.703  1.00 26.46           C  
ATOM    369  O   THR A  47      18.752  23.188  28.308  1.00 31.83           O  
ATOM    370  CB  THR A  47      18.206  25.421  26.432  1.00 39.12           C  
ATOM    371  CG2 THR A  47      19.085  25.584  25.184  1.00 34.48           C  
ATOM    372  OG1 THR A  47      17.074  26.279  26.441  1.00 79.79           O  
ATOM    373  N   ASP A  48      16.500  23.394  28.224  1.00 20.36           N  
ATOM    374  CA  ASP A  48      16.260  22.893  29.588  1.00 18.05           C  
ATOM    375  C   ASP A  48      16.299  21.371  29.662  1.00 17.14           C  
ATOM    376  O   ASP A  48      15.989  20.825  30.749  1.00 37.57           O  
ATOM    377  CB  ASP A  48      14.937  23.479  30.127  1.00 17.79           C  
ATOM    378  CG  ASP A  48      13.717  22.902  29.424  1.00 19.29           C  
ATOM    379  OD1 ASP A  48      13.792  22.540  28.239  1.00 33.66           O  
ATOM    380  OD2 ASP A  48      12.680  22.814  30.115  1.00 39.51           O1-
ATOM    381  N   GLY A  49      16.642  20.717  28.569  1.00 30.09           N  
ATOM    382  CA  GLY A  49      16.713  19.259  28.538  1.00 15.07           C  
ATOM    383  C   GLY A  49      15.415  18.553  28.252  1.00 14.45           C  
ATOM    384  O   GLY A  49      15.419  17.303  28.156  1.00 25.11           O  
ATOM    385  N   SER A  50      14.329  19.295  28.118  1.00 25.19           N  
ATOM    386  CA  SER A  50      13.012  18.708  27.804  1.00 13.38           C  
ATOM    387  C   SER A  50      12.991  18.538  26.261  1.00 20.56           C  
ATOM    388  O   SER A  50      13.878  19.074  25.569  1.00 19.17           O  
ATOM    389  CB  SER A  50      11.861  19.554  28.257  1.00 14.45           C  
ATOM    390  OG  SER A  50      11.951  20.816  27.558  1.00 17.17           O  
ATOM    391  N   THR A  51      12.011  17.829  25.779  1.00 19.46           N  
ATOM    392  CA  THR A  51      11.803  17.548  24.351  1.00 18.67           C  
ATOM    393  C   THR A  51      10.326  17.771  24.007  1.00 25.81           C  
ATOM    394  O   THR A  51       9.441  17.471  24.829  1.00 24.40           O  
ATOM    395  CB  THR A  51      12.278  16.114  23.936  1.00 15.62           C  
ATOM    396  CG2 THR A  51      12.142  15.819  22.439  1.00 18.29           C  
ATOM    397  OG1 THR A  51      13.672  16.018  24.385  1.00 17.72           O  
ATOM    398  N   ASP A  52      10.110  18.284  22.809  1.00 19.31           N  
ATOM    399  CA  ASP A  52       8.743  18.554  22.306  1.00 18.56           C  
ATOM    400  C   ASP A  52       8.371  17.378  21.383  1.00 15.39           C  
ATOM    401  O   ASP A  52       9.215  17.006  20.560  1.00 17.13           O  
ATOM    402  CB  ASP A  52       8.662  19.920  21.646  1.00 19.42           C  
ATOM    403  CG  ASP A  52       9.094  21.041  22.592  1.00 24.26           C  
ATOM    404  OD1 ASP A  52       8.581  21.166  23.709  1.00 26.79           O  
ATOM    405  OD2 ASP A  52       9.987  21.797  22.165  1.00 40.88           O1-
ATOM    406  N   TYR A  53       7.155  16.856  21.542  1.00 13.19           N  
ATOM    407  CA  TYR A  53       6.700  15.733  20.759  1.00 21.90           C  
ATOM    408  C   TYR A  53       5.385  15.804  20.004  1.00 13.29           C  
ATOM    409  O   TYR A  53       4.344  16.246  20.492  1.00 20.11           O  
ATOM    410  CB  TYR A  53       6.521  14.491  21.738  1.00 14.24           C  
ATOM    411  CG  TYR A  53       7.761  14.043  22.444  1.00 28.43           C  
ATOM    412  CD1 TYR A  53       8.158  14.629  23.653  1.00 28.00           C  
ATOM    413  CD2 TYR A  53       8.565  13.015  21.920  1.00 18.73           C  
ATOM    414  CE1 TYR A  53       9.313  14.222  24.318  1.00 17.97           C  
ATOM    415  CE2 TYR A  53       9.723  12.600  22.576  1.00 40.49           C  
ATOM    416  CZ  TYR A  53      10.088  13.207  23.778  1.00 31.64           C  
ATOM    417  OH  TYR A  53      11.214  12.833  24.446  1.00 15.06           O  
ATOM    418  N   GLY A  54       5.443  15.295  18.779  1.00 18.64           N  
ATOM    419  CA  GLY A  54       4.356  15.177  17.859  1.00 20.67           C  
ATOM    420  C   GLY A  54       3.852  16.399  17.156  1.00 26.16           C  
ATOM    421  O   GLY A  54       4.443  17.481  17.133  1.00 20.29           O  
ATOM    422  N   ILE A  55       2.683  16.192  16.555  1.00 19.88           N  
ATOM    423  CA  ILE A  55       1.949  17.180  15.763  1.00 22.19           C  
ATOM    424  C   ILE A  55       1.747  18.493  16.493  1.00 22.67           C  
ATOM    425  O   ILE A  55       1.769  19.545  15.807  1.00 24.24           O  
ATOM    426  CB  ILE A  55       0.633  16.514  15.212  1.00 17.75           C  
ATOM    427  CG1 ILE A  55       0.208  17.296  13.928  1.00 19.95           C  
ATOM    428  CG2 ILE A  55      -0.484  16.392  16.265  1.00 18.12           C  
ATOM    429  CD1 ILE A  55       0.130  16.394  12.672  1.00 27.47           C  
ATOM    430  N   LEU A  56       1.577  18.434  17.805  1.00 12.52           N  
ATOM    431  CA  LEU A  56       1.365  19.661  18.595  1.00 15.53           C  
ATOM    432  C   LEU A  56       2.559  20.009  19.459  1.00 17.70           C  
ATOM    433  O   LEU A  56       2.451  20.879  20.344  1.00 19.53           O  
ATOM    434  CB  LEU A  56       0.027  19.530  19.334  1.00 24.89           C  
ATOM    435  CG  LEU A  56      -1.238  19.818  18.538  1.00 26.49           C  
ATOM    436  CD1 LEU A  56      -2.484  19.401  19.325  1.00 26.77           C  
ATOM    437  CD2 LEU A  56      -1.311  21.308  18.216  1.00 27.25           C  
ATOM    438  N   GLN A  57       3.669  19.363  19.184  1.00  0.01           N  
ATOM    439  CA  GLN A  57       4.929  19.594  19.905  1.00 19.29           C  
ATOM    440  C   GLN A  57       4.712  19.825  21.400  1.00 18.00           C  
ATOM    441  O   GLN A  57       5.055  20.892  21.950  1.00 14.30           O  
ATOM    442  CB  GLN A  57       5.703  20.746  19.249  1.00 13.49           C  
ATOM    443  CG  GLN A  57       6.224  20.422  17.859  1.00 17.96           C  
ATOM    444  CD  GLN A  57       7.499  19.612  17.865  1.00 15.73           C  
ATOM    445  NE2 GLN A  57       7.335  18.313  17.623  1.00 28.80           N  
ATOM    446  OE1 GLN A  57       8.618  20.109  18.070  1.00 15.50           O  
ATOM    447  N   ILE A  58       4.156  18.812  22.031  1.00 17.34           N  
ATOM    448  CA  ILE A  58       3.858  18.795  23.499  1.00 10.53           C  
ATOM    449  C   ILE A  58       5.155  18.523  24.261  1.00 25.96           C  
ATOM    450  O   ILE A  58       5.928  17.606  23.925  1.00 11.21           O  
ATOM    451  CB  ILE A  58       2.678  17.828  23.741  1.00 14.67           C  
ATOM    452  CG1 ILE A  58       1.370  18.522  23.203  1.00 15.03           C  
ATOM    453  CG2 ILE A  58       2.499  17.354  25.200  1.00 14.49           C  
ATOM    454  CD1 ILE A  58       0.319  17.497  22.715  1.00 25.96           C  
ATOM    455  N   ASN A  59       5.384  19.331  25.285  1.00 13.58           N  
ATOM    456  CA  ASN A  59       6.572  19.324  26.129  1.00 17.16           C  
ATOM    457  C   ASN A  59       6.624  18.291  27.240  1.00 18.04           C  
ATOM    458  O   ASN A  59       5.687  18.119  28.016  1.00 26.19           O  
ATOM    459  CB  ASN A  59       6.734  20.765  26.704  1.00 12.70           C  
ATOM    460  CG  ASN A  59       8.118  20.893  27.338  1.00 22.22           C  
ATOM    461  ND2 ASN A  59       9.121  21.038  26.481  1.00 23.28           N  
ATOM    462  OD1 ASN A  59       8.220  20.845  28.559  1.00 30.46           O  
ATOM    463  N   SER A  60       7.793  17.631  27.293  1.00 16.45           N  
ATOM    464  CA  SER A  60       8.090  16.578  28.244  1.00 13.55           C  
ATOM    465  C   SER A  60       8.325  17.026  29.679  1.00  9.45           C  
ATOM    466  O   SER A  60       8.308  16.135  30.572  1.00 29.91           O  
ATOM    467  CB  SER A  60       9.315  15.753  27.782  1.00 12.13           C  
ATOM    468  OG  SER A  60      10.496  16.513  27.965  1.00 13.84           O  
ATOM    469  N   ARG A  61       8.528  18.296  29.887  1.00 23.72           N  
ATOM    470  CA  ARG A  61       8.771  18.788  31.288  1.00 21.70           C  
ATOM    471  C   ARG A  61       7.458  18.931  32.020  1.00 40.59           C  
ATOM    472  O   ARG A  61       7.464  18.918  33.275  1.00 41.36           O  
ATOM    473  CB  ARG A  61       9.632  20.031  31.245  1.00 15.29           C  
ATOM    474  CG  ARG A  61       9.282  21.235  32.057  1.00 28.86           C  
ATOM    475  CD  ARG A  61      10.464  21.972  32.573  1.00 44.58           C  
ATOM    476  NE  ARG A  61      11.047  21.519  33.789  1.00 48.99           N  
ATOM    477  CZ  ARG A  61      12.351  21.292  33.901  1.00 77.96           C  
ATOM    478  NH1 ARG A  61      13.174  21.471  32.859  1.00 65.45           N1+
ATOM    479  NH2 ARG A  61      12.948  20.887  35.030  1.00 78.64           N  
ATOM    480  N   TRP A  62       6.364  19.062  31.273  1.00 20.62           N  
ATOM    481  CA  TRP A  62       5.055  19.217  31.850  1.00 11.74           C  
ATOM    482  C   TRP A  62       3.973  18.210  31.573  1.00 11.87           C  
ATOM    483  O   TRP A  62       3.246  17.848  32.519  1.00 14.62           O  
ATOM    484  CB  TRP A  62       4.428  20.595  31.325  1.00 19.51           C  
ATOM    485  CG  TRP A  62       5.216  21.774  31.734  1.00 17.63           C  
ATOM    486  CD1 TRP A  62       6.171  22.426  30.997  1.00 20.25           C  
ATOM    487  CD2 TRP A  62       5.141  22.474  32.986  1.00 24.40           C  
ATOM    488  CE2 TRP A  62       6.074  23.530  32.934  1.00 20.93           C  
ATOM    489  CE3 TRP A  62       4.365  22.298  34.129  1.00 28.99           C  
ATOM    490  NE1 TRP A  62       6.693  23.480  31.713  1.00 26.99           N  
ATOM    491  CZ2 TRP A  62       6.256  24.408  33.993  1.00 35.07           C  
ATOM    492  CZ3 TRP A  62       4.543  23.171  35.184  1.00 27.53           C  
ATOM    493  CH2 TRP A  62       5.469  24.206  35.121  1.00 42.40           C  
ATOM    494  N   TRP A  63       3.840  17.811  30.313  1.00 18.83           N  
ATOM    495  CA  TRP A  63       2.759  16.929  29.894  1.00 12.32           C  
ATOM    496  C   TRP A  63       2.933  15.483  29.659  1.00 12.16           C  
ATOM    497  O   TRP A  63       1.889  14.762  29.725  1.00 23.23           O  
ATOM    498  CB  TRP A  63       2.175  17.617  28.556  1.00 26.09           C  
ATOM    499  CG  TRP A  63       2.032  19.096  28.722  1.00 16.64           C  
ATOM    500  CD1 TRP A  63       2.779  20.076  28.146  1.00 14.96           C  
ATOM    501  CD2 TRP A  63       1.071  19.768  29.560  1.00 25.68           C  
ATOM    502  CE2 TRP A  63       1.303  21.153  29.429  1.00 26.11           C  
ATOM    503  CE3 TRP A  63       0.047  19.318  30.386  1.00 35.45           C  
ATOM    504  NE1 TRP A  63       2.352  21.320  28.567  1.00 23.15           N  
ATOM    505  CZ2 TRP A  63       0.539  22.101  30.101  1.00 15.86           C  
ATOM    506  CZ3 TRP A  63      -0.709  20.258  31.059  1.00 14.10           C  
ATOM    507  CH2 TRP A  63      -0.472  21.619  30.925  1.00  9.23           C  
ATOM    508  N   CYS A  64       4.126  15.030  29.402  1.00 24.22           N  
ATOM    509  CA  CYS A  64       4.361  13.592  29.131  1.00 18.31           C  
ATOM    510  C   CYS A  64       5.708  13.156  29.640  1.00 14.22           C  
ATOM    511  O   CYS A  64       6.602  14.005  29.831  1.00 19.04           O  
ATOM    512  CB  CYS A  64       4.159  13.383  27.617  1.00 25.18           C  
ATOM    513  SG  CYS A  64       5.473  14.180  26.589  1.00 20.12           S  
ATOM    514  N   ASN A  65       5.842  11.857  29.852  1.00 32.37           N  
ATOM    515  CA  ASN A  65       7.081  11.256  30.348  1.00 14.08           C  
ATOM    516  C   ASN A  65       7.840  10.536  29.216  1.00 24.64           C  
ATOM    517  O   ASN A  65       7.290   9.702  28.492  1.00 20.68           O  
ATOM    518  CB  ASN A  65       6.797  10.327  31.528  1.00 18.27           C  
ATOM    519  CG  ASN A  65       8.050   9.876  32.252  1.00 17.73           C  
ATOM    520  ND2 ASN A  65       9.071  10.728  32.321  1.00 30.67           N  
ATOM    521  OD1 ASN A  65       8.096   8.742  32.763  1.00 49.21           O  
ATOM    522  N   ASP A  66       9.107  10.908  29.145  1.00 18.76           N  
ATOM    523  CA  ASP A  66      10.047  10.356  28.151  1.00 12.33           C  
ATOM    524  C   ASP A  66      11.259   9.723  28.842  1.00 28.71           C  
ATOM    525  O   ASP A  66      12.283   9.373  28.220  1.00 23.32           O  
ATOM    526  CB  ASP A  66      10.424  11.490  27.187  1.00 18.45           C  
ATOM    527  CG  ASP A  66      11.341  12.573  27.655  1.00 26.97           C  
ATOM    528  OD1 ASP A  66      11.776  12.683  28.809  1.00 20.01           O  
ATOM    529  OD2 ASP A  66      11.712  13.449  26.800  1.00 16.70           O1-
ATOM    530  N   GLY A  67      11.142   9.607  30.142  1.00 22.01           N  
ATOM    531  CA  GLY A  67      12.109   9.069  31.062  1.00 15.42           C  
ATOM    532  C   GLY A  67      13.454   9.765  31.007  1.00 15.96           C  
ATOM    533  O   GLY A  67      14.441   9.171  31.502  1.00 42.63           O  
ATOM    534  N   ARG A  68      13.493  10.958  30.447  1.00 28.14           N  
ATOM    535  CA  ARG A  68      14.801  11.693  30.350  1.00 24.88           C  
ATOM    536  C   ARG A  68      14.718  13.141  30.734  1.00 29.46           C  
ATOM    537  O   ARG A  68      15.713  13.905  30.514  1.00 30.68           O  
ATOM    538  CB  ARG A  68      15.306  11.391  28.946  1.00 18.63           C  
ATOM    539  CG  ARG A  68      15.862  12.353  27.998  1.00 28.47           C  
ATOM    540  CD  ARG A  68      15.313  12.394  26.609  1.00 26.88           C  
ATOM    541  NE  ARG A  68      16.357  12.058  25.654  1.00 42.24           N  
ATOM    542  CZ  ARG A  68      16.575  12.611  24.456  1.00 31.62           C  
ATOM    543  NH1 ARG A  68      15.805  13.645  23.964  1.00 30.17           N1+
ATOM    544  NH2 ARG A  68      17.545  12.177  23.661  1.00 34.78           N  
ATOM    545  N   THR A  69      13.618  13.586  31.305  1.00 21.58           N  
ATOM    546  CA  THR A  69      13.438  15.019  31.731  1.00 18.91           C  
ATOM    547  C   THR A  69      13.424  14.893  33.224  1.00 20.66           C  
ATOM    548  O   THR A  69      12.572  14.199  33.798  1.00 29.17           O  
ATOM    549  CB  THR A  69      12.240  15.694  31.010  1.00 23.71           C  
ATOM    550  CG2 THR A  69      12.266  17.221  31.109  1.00 37.73           C  
ATOM    551  OG1 THR A  69      12.251  15.358  29.630  1.00 21.71           O  
ATOM    552  N   PRO A  70      14.370  15.570  33.850  1.00 43.28           N  
ATOM    553  CA  PRO A  70      14.646  15.411  35.274  1.00 36.77           C  
ATOM    554  C   PRO A  70      13.450  15.572  36.182  1.00 56.49           C  
ATOM    555  O   PRO A  70      12.703  14.562  36.460  1.00 36.92           O  
ATOM    556  CB  PRO A  70      15.735  16.437  35.541  1.00 29.64           C  
ATOM    557  CG  PRO A  70      16.054  17.142  34.220  1.00 57.64           C  
ATOM    558  CD  PRO A  70      15.196  16.563  33.147  1.00 47.04           C  
ATOM    559  N   GLY A  71      13.265  16.739  36.667  1.00 48.58           N  
ATOM    560  CA  GLY A  71      12.153  17.009  37.554  1.00 47.42           C  
ATOM    561  C   GLY A  71      11.085  17.575  36.730  1.00 64.22           C  
ATOM    562  O   GLY A  71      11.157  18.930  36.678  1.00 58.77           O  
ATOM    563  N   SER A  72      10.281  16.405  36.219  1.00 41.70           N  
ATOM    564  CA  SER A  72       9.061  16.431  35.254  1.00 33.12           C  
ATOM    565  C   SER A  72       7.763  15.975  35.872  1.00 45.02           C  
ATOM    566  O   SER A  72       7.643  15.181  36.794  1.00 57.93           O  
ATOM    567  CB  SER A  72       9.385  15.661  33.954  1.00 39.32           C  
ATOM    568  OG  SER A  72       8.851  14.347  34.022  1.00 45.16           O  
ATOM    569  N   ARG A  73       6.748  16.585  35.273  1.00 22.25           N  
ATOM    570  CA  ARG A  73       5.337  16.364  35.609  1.00 25.70           C  
ATOM    571  C   ARG A  73       4.828  15.636  34.346  1.00 23.43           C  
ATOM    572  O   ARG A  73       5.383  15.876  33.255  1.00 47.20           O  
ATOM    573  CB  ARG A  73       4.552  17.592  35.926  1.00 30.54           C  
ATOM    574  CG  ARG A  73       5.238  18.732  36.657  1.00 28.31           C  
ATOM    575  CD  ARG A  73       5.146  18.606  38.142  1.00 48.24           C  
ATOM    576  NE  ARG A  73       4.535  19.789  38.740  1.00 45.57           N  
ATOM    577  CZ  ARG A  73       4.632  20.175  40.005  1.00 58.59           C  
ATOM    578  NH1 ARG A  73       5.508  19.658  40.872  1.00 54.32           N1+
ATOM    579  NH2 ARG A  73       3.803  21.143  40.450  1.00 57.45           N  
ATOM    580  N   ASN A  74       3.865  14.826  34.585  1.00 24.93           N  
ATOM    581  CA  ASN A  74       3.268  14.009  33.457  1.00 25.81           C  
ATOM    582  C   ASN A  74       1.782  14.235  33.650  1.00 16.90           C  
ATOM    583  O   ASN A  74       1.048  13.330  34.036  1.00 32.04           O  
ATOM    584  CB  ASN A  74       3.839  12.645  33.640  1.00 27.50           C  
ATOM    585  CG  ASN A  74       3.716  11.603  32.595  1.00 34.93           C  
ATOM    586  ND2 ASN A  74       3.574  11.996  31.348  1.00 35.72           N  
ATOM    587  OD1 ASN A  74       3.748  10.383  32.888  1.00 34.34           O  
ATOM    588  N   LEU A  75       1.433  15.499  33.383  1.00 26.26           N  
ATOM    589  CA  LEU A  75       0.033  15.939  33.551  1.00 34.20           C  
ATOM    590  C   LEU A  75      -0.973  15.222  32.700  1.00 16.99           C  
ATOM    591  O   LEU A  75      -2.164  15.106  33.119  1.00 33.77           O  
ATOM    592  CB  LEU A  75       0.075  17.484  33.379  1.00 19.69           C  
ATOM    593  CG  LEU A  75       0.925  18.228  34.407  1.00 28.06           C  
ATOM    594  CD1 LEU A  75       1.085  19.692  33.992  1.00 34.47           C  
ATOM    595  CD2 LEU A  75       0.280  18.151  35.796  1.00 29.03           C  
ATOM    596  N   CYS A  76      -0.555  14.740  31.543  1.00 19.87           N  
ATOM    597  CA  CYS A  76      -1.480  14.014  30.648  1.00 31.75           C  
ATOM    598  C   CYS A  76      -1.405  12.517  30.947  1.00 14.54           C  
ATOM    599  O   CYS A  76      -2.141  11.748  30.320  1.00 29.19           O  
ATOM    600  CB  CYS A  76      -1.191  14.341  29.197  1.00 19.93           C  
ATOM    601  SG  CYS A  76      -1.493  16.115  28.770  1.00 16.67           S  
ATOM    602  N   ASN A  77      -0.531  12.163  31.876  1.00 23.61           N  
ATOM    603  CA  ASN A  77      -0.327  10.750  32.291  1.00 38.75           C  
ATOM    604  C   ASN A  77      -0.160   9.917  31.016  1.00 29.37           C  
ATOM    605  O   ASN A  77      -1.045   9.125  30.658  1.00 31.72           O  
ATOM    606  CB  ASN A  77      -1.445  10.270  33.211  1.00 41.76           C  
ATOM    607  CG  ASN A  77      -1.177  10.545  34.682  1.00 58.64           C  
ATOM    608  ND2 ASN A  77      -0.194   9.850  35.255  1.00 68.24           N  
ATOM    609  OD1 ASN A  77      -1.863  11.390  35.287  1.00 55.39           O  
ATOM    610  N   ILE A  78       0.979  10.148  30.353  1.00 23.49           N  
ATOM    611  CA  ILE A  78       1.276   9.458  29.096  1.00 20.71           C  
ATOM    612  C   ILE A  78       2.722   9.525  28.660  1.00 33.58           C  
ATOM    613  O   ILE A  78       3.383  10.576  28.764  1.00 36.90           O  
ATOM    614  CB  ILE A  78       0.340  10.112  27.998  1.00 20.33           C  
ATOM    615  CG1 ILE A  78       0.250   9.223  26.748  1.00 42.19           C  
ATOM    616  CG2 ILE A  78       0.791  11.561  27.651  1.00 15.98           C  
ATOM    617  CD1 ILE A  78      -0.898   9.631  25.767  1.00 48.98           C  
ATOM    618  N   PRO A  79       3.198   8.395  28.153  1.00 14.65           N  
ATOM    619  CA  PRO A  79       4.585   8.309  27.643  1.00 20.50           C  
ATOM    620  C   PRO A  79       4.593   9.212  26.407  1.00 18.46           C  
ATOM    621  O   PRO A  79       3.645   9.149  25.580  1.00 25.36           O  
ATOM    622  CB  PRO A  79       4.821   6.869  27.379  1.00 33.82           C  
ATOM    623  CG  PRO A  79       3.454   6.256  27.195  1.00 24.98           C  
ATOM    624  CD  PRO A  79       2.492   7.127  27.991  1.00 26.61           C  
ATOM    625  N   CYS A  80       5.615  10.025  26.291  1.00 17.73           N  
ATOM    626  CA  CYS A  80       5.740  10.946  25.151  1.00 17.33           C  
ATOM    627  C   CYS A  80       5.614  10.277  23.795  1.00 19.84           C  
ATOM    628  O   CYS A  80       5.108  10.876  22.813  1.00 21.05           O  
ATOM    629  CB  CYS A  80       7.099  11.662  25.256  1.00 21.54           C  
ATOM    630  SG  CYS A  80       7.155  12.899  26.584  1.00 22.65           S  
ATOM    631  N   SER A  81       6.084   9.052  23.711  1.00 22.86           N  
ATOM    632  CA  SER A  81       6.073   8.253  22.478  1.00 29.54           C  
ATOM    633  C   SER A  81       4.667   8.071  21.933  1.00 17.76           C  
ATOM    634  O   SER A  81       4.476   7.945  20.709  1.00 28.00           O  
ATOM    635  CB  SER A  81       6.742   6.896  22.698  1.00 21.46           C  
ATOM    636  OG  SER A  81       6.136   6.176  23.749  1.00 27.07           O  
ATOM    637  N   ALA A  82       3.708   8.063  22.839  1.00 15.92           N  
ATOM    638  CA  ALA A  82       2.292   7.910  22.516  1.00 22.59           C  
ATOM    639  C   ALA A  82       1.770   9.070  21.640  1.00 18.94           C  
ATOM    640  O   ALA A  82       0.759   8.934  20.936  1.00 34.32           O  
ATOM    641  CB  ALA A  82       1.465   7.857  23.801  1.00 27.53           C  
ATOM    642  N   LEU A  83       2.468  10.191  21.696  1.00 15.76           N  
ATOM    643  CA  LEU A  83       2.101  11.375  20.930  1.00 20.43           C  
ATOM    644  C   LEU A  83       2.691  11.408  19.528  1.00 27.71           C  
ATOM    645  O   LEU A  83       2.441  12.424  18.821  1.00 25.87           O  
ATOM    646  CB  LEU A  83       2.604  12.651  21.631  1.00 21.55           C  
ATOM    647  CG  LEU A  83       2.081  12.814  23.060  1.00 26.38           C  
ATOM    648  CD1 LEU A  83       2.882  13.829  23.878  1.00 39.97           C  
ATOM    649  CD2 LEU A  83       0.628  13.292  23.114  1.00 21.79           C  
ATOM    650  N   LEU A  84       3.433  10.393  19.135  1.00 17.07           N  
ATOM    651  CA  LEU A  84       4.045  10.368  17.801  1.00 10.31           C  
ATOM    652  C   LEU A  84       3.345   9.421  16.841  1.00 26.24           C  
ATOM    653  O   LEU A  84       3.891   9.147  15.748  1.00 44.00           O  
ATOM    654  CB  LEU A  84       5.525  10.018  17.978  1.00 10.51           C  
ATOM    655  CG  LEU A  84       6.395  10.974  18.752  1.00 22.21           C  
ATOM    656  CD1 LEU A  84       7.726  10.305  19.096  1.00 23.15           C  
ATOM    657  CD2 LEU A  84       6.658  12.216  17.905  1.00 30.96           C  
ATOM    658  N   SER A  85       2.203   8.939  17.228  1.00 27.20           N  
ATOM    659  CA  SER A  85       1.387   8.011  16.440  1.00 22.44           C  
ATOM    660  C   SER A  85       0.606   8.709  15.337  1.00 36.66           C  
ATOM    661  O   SER A  85       0.319   9.917  15.421  1.00 34.38           O  
ATOM    662  CB  SER A  85       0.415   7.303  17.398  1.00 24.33           C  
ATOM    663  OG  SER A  85      -0.571   6.575  16.687  1.00 31.62           O  
ATOM    664  N   SER A  86       0.251   7.935  14.326  1.00 36.16           N  
ATOM    665  CA  SER A  86      -0.546   8.421  13.166  1.00 25.25           C  
ATOM    666  C   SER A  86      -1.957   8.769  13.645  1.00 25.42           C  
ATOM    667  O   SER A  86      -2.663   9.608  13.046  1.00 24.13           O  
ATOM    668  CB  SER A  86      -0.490   7.417  12.039  1.00 39.05           C  
ATOM    669  OG  SER A  86       0.881   7.323  11.601  1.00 42.34           O  
ATOM    670  N   ASP A  87      -2.350   8.141  14.734  1.00 24.95           N  
ATOM    671  CA  ASP A  87      -3.674   8.364  15.378  1.00 19.63           C  
ATOM    672  C   ASP A  87      -3.481   9.534  16.353  1.00 19.30           C  
ATOM    673  O   ASP A  87      -2.782   9.358  17.378  1.00 21.89           O  
ATOM    674  CB  ASP A  87      -4.142   7.059  15.984  1.00 27.01           C  
ATOM    675  CG  ASP A  87      -5.553   7.127  16.541  1.00 47.20           C  
ATOM    676  OD1 ASP A  87      -5.913   8.118  17.194  1.00 38.25           O  
ATOM    677  OD2 ASP A  87      -6.284   6.143  16.294  1.00 64.81           O1-
ATOM    678  N   ILE A  88      -4.067  10.673  16.040  1.00 20.41           N  
ATOM    679  CA  ILE A  88      -3.914  11.877  16.872  1.00 18.01           C  
ATOM    680  C   ILE A  88      -4.741  11.933  18.129  1.00 11.54           C  
ATOM    681  O   ILE A  88      -4.710  13.018  18.803  1.00 30.18           O  
ATOM    682  CB  ILE A  88      -4.083  13.180  15.984  1.00 13.91           C  
ATOM    683  CG1 ILE A  88      -5.547  13.351  15.520  1.00 25.83           C  
ATOM    684  CG2 ILE A  88      -3.079  13.190  14.805  1.00 16.89           C  
ATOM    685  CD1 ILE A  88      -5.823  14.789  14.918  1.00 20.39           C  
ATOM    686  N   THR A  89      -5.421  10.887  18.487  1.00 16.75           N  
ATOM    687  CA  THR A  89      -6.250  10.895  19.707  1.00 13.06           C  
ATOM    688  C   THR A  89      -5.519  11.327  20.960  1.00 25.49           C  
ATOM    689  O   THR A  89      -6.028  12.170  21.728  1.00 20.91           O  
ATOM    690  CB  THR A  89      -6.942   9.483  19.889  1.00 29.78           C  
ATOM    691  CG2 THR A  89      -7.874   9.402  21.095  1.00 21.40           C  
ATOM    692  OG1 THR A  89      -7.637   9.272  18.616  1.00 30.13           O  
ATOM    693  N   ALA A  90      -4.358  10.763  21.195  1.00 24.77           N  
ATOM    694  CA  ALA A  90      -3.566  11.077  22.388  1.00 19.75           C  
ATOM    695  C   ALA A  90      -3.212  12.561  22.452  1.00 14.33           C  
ATOM    696  O   ALA A  90      -3.392  13.216  23.492  1.00 21.26           O  
ATOM    697  CB  ALA A  90      -2.316  10.200  22.413  1.00 28.09           C  
ATOM    698  N   SER A  91      -2.713  13.055  21.338  1.00 15.21           N  
ATOM    699  CA  SER A  91      -2.287  14.444  21.188  1.00 24.26           C  
ATOM    700  C   SER A  91      -3.421  15.414  21.472  1.00 27.47           C  
ATOM    701  O   SER A  91      -3.216  16.370  22.251  1.00 18.38           O  
ATOM    702  CB  SER A  91      -1.689  14.686  19.801  1.00 25.61           C  
ATOM    703  OG  SER A  91      -0.312  14.295  19.804  1.00 22.96           O  
ATOM    704  N   VAL A  92      -4.560  15.168  20.862  1.00 11.52           N  
ATOM    705  CA  VAL A  92      -5.737  16.042  21.038  1.00 13.48           C  
ATOM    706  C   VAL A  92      -6.247  16.022  22.466  1.00 19.36           C  
ATOM    707  O   VAL A  92      -6.626  17.115  22.964  1.00 24.59           O  
ATOM    708  CB  VAL A  92      -6.985  15.721  20.186  1.00 16.86           C  
ATOM    709  CG1 VAL A  92      -8.250  16.415  20.694  1.00 34.22           C  
ATOM    710  CG2 VAL A  92      -6.836  16.148  18.724  1.00 21.38           C  
ATOM    711  N   ASN A  93      -6.272  14.860  23.087  1.00 15.94           N  
ATOM    712  CA  ASN A  93      -6.773  14.748  24.479  1.00 28.00           C  
ATOM    713  C   ASN A  93      -5.848  15.501  25.442  1.00 13.81           C  
ATOM    714  O   ASN A  93      -6.319  16.095  26.430  1.00 12.86           O  
ATOM    715  CB  ASN A  93      -6.990  13.299  24.887  1.00 31.38           C  
ATOM    716  CG  ASN A  93      -8.163  12.577  24.285  1.00 19.01           C  
ATOM    717  ND2 ASN A  93      -9.068  13.249  23.584  1.00 35.81           N  
ATOM    718  OD1 ASN A  93      -8.266  11.332  24.453  1.00 48.38           O  
ATOM    719  N   CYS A  94      -4.569  15.447  25.134  1.00 23.91           N  
ATOM    720  CA  CYS A  94      -3.554  16.136  25.955  1.00  8.71           C  
ATOM    721  C   CYS A  94      -3.693  17.651  25.741  1.00 27.25           C  
ATOM    722  O   CYS A  94      -3.648  18.453  26.687  1.00 17.94           O  
ATOM    723  CB  CYS A  94      -2.158  15.652  25.620  1.00 22.80           C  
ATOM    724  SG  CYS A  94      -0.929  16.382  26.775  1.00 20.22           S  
ATOM    725  N   ALA A  95      -3.867  18.016  24.475  1.00 19.54           N  
ATOM    726  CA  ALA A  95      -4.019  19.426  24.065  1.00 20.52           C  
ATOM    727  C   ALA A  95      -5.172  20.100  24.806  1.00 14.35           C  
ATOM    728  O   ALA A  95      -5.069  21.263  25.258  1.00 18.51           O  
ATOM    729  CB  ALA A  95      -4.172  19.513  22.552  1.00 19.53           C  
ATOM    730  N   LYS A  96      -6.252  19.351  24.925  1.00 17.78           N  
ATOM    731  CA  LYS A  96      -7.473  19.838  25.616  1.00 22.08           C  
ATOM    732  C   LYS A  96      -7.127  20.240  27.035  1.00 15.06           C  
ATOM    733  O   LYS A  96      -7.606  21.254  27.551  1.00 23.81           O  
ATOM    734  CB  LYS A  96      -8.568  18.788  25.561  1.00 13.80           C  
ATOM    735  CG  LYS A  96      -9.140  18.629  24.127  1.00 16.07           C  
ATOM    736  CD  LYS A  96     -10.098  17.448  24.084  1.00 28.79           C  
ATOM    737  CE  LYS A  96     -11.164  17.643  23.004  1.00 27.93           C  
ATOM    738  NZ  LYS A  96     -11.880  16.348  22.809  1.00 27.94           N1+
ATOM    739  N   LYS A  97      -6.274  19.413  27.635  1.00 19.69           N  
ATOM    740  CA  LYS A  97      -5.811  19.646  29.014  1.00 40.32           C  
ATOM    741  C   LYS A  97      -4.942  20.898  29.071  1.00 33.51           C  
ATOM    742  O   LYS A  97      -5.094  21.740  29.983  1.00 23.22           O  
ATOM    743  CB  LYS A  97      -5.060  18.441  29.556  1.00 13.22           C  
ATOM    744  CG  LYS A  97      -5.951  17.279  29.986  1.00 19.34           C  
ATOM    745  CD  LYS A  97      -5.579  16.751  31.369  1.00 47.48           C  
ATOM    746  CE  LYS A  97      -6.793  16.307  32.162  1.00 41.80           C  
ATOM    747  NZ  LYS A  97      -7.395  17.467  32.928  1.00 50.91           N1+
ATOM    748  N   ILE A  98      -4.044  21.030  28.104  1.00 14.14           N  
ATOM    749  CA  ILE A  98      -3.122  22.162  28.023  1.00  8.77           C  
ATOM    750  C   ILE A  98      -3.837  23.501  27.849  1.00 14.84           C  
ATOM    751  O   ILE A  98      -3.566  24.438  28.623  1.00 19.12           O  
ATOM    752  CB  ILE A  98      -2.039  21.967  26.896  1.00 15.18           C  
ATOM    753  CG1 ILE A  98      -1.243  20.658  27.108  1.00  9.30           C  
ATOM    754  CG2 ILE A  98      -1.084  23.195  26.778  1.00  8.09           C  
ATOM    755  CD1 ILE A  98      -0.377  20.251  25.860  1.00  9.37           C  
ATOM    756  N   VAL A  99      -4.689  23.560  26.848  1.00 12.79           N  
ATOM    757  CA  VAL A  99      -5.430  24.793  26.527  1.00 21.41           C  
ATOM    758  C   VAL A  99      -6.326  25.256  27.658  1.00 31.14           C  
ATOM    759  O   VAL A  99      -6.627  26.476  27.687  1.00 30.92           O  
ATOM    760  CB  VAL A  99      -6.156  24.615  25.170  1.00 13.67           C  
ATOM    761  CG1 VAL A  99      -7.403  23.760  25.246  1.00  7.22           C  
ATOM    762  CG2 VAL A  99      -6.448  25.970  24.528  1.00 16.45           C  
ATOM    763  N   SER A 100      -6.734  24.369  28.532  1.00 16.57           N  
ATOM    764  CA  SER A 100      -7.594  24.703  29.665  1.00 14.62           C  
ATOM    765  C   SER A 100      -6.839  25.089  30.927  1.00 35.20           C  
ATOM    766  O   SER A 100      -7.504  25.301  31.974  1.00 28.84           O  
ATOM    767  CB  SER A 100      -8.459  23.461  30.009  1.00 11.94           C  
ATOM    768  OG  SER A 100      -9.141  22.977  28.874  1.00 33.30           O  
ATOM    769  N   ASP A 101      -5.517  25.176  30.886  1.00 29.36           N  
ATOM    770  CA  ASP A 101      -4.711  25.490  32.066  1.00 38.51           C  
ATOM    771  C   ASP A 101      -4.594  26.938  32.485  1.00 41.74           C  
ATOM    772  O   ASP A 101      -4.102  27.136  33.656  1.00 51.62           O  
ATOM    773  CB  ASP A 101      -3.269  24.895  31.913  1.00 33.30           C  
ATOM    774  CG  ASP A 101      -2.731  24.387  33.248  1.00 64.49           C  
ATOM    775  OD1 ASP A 101      -3.562  24.014  34.127  1.00 44.50           O  
ATOM    776  OD2 ASP A 101      -1.499  24.338  33.460  1.00 53.30           O1-
ATOM    777  N   GLY A 102      -4.967  27.888  31.667  1.00 44.34           N  
ATOM    778  CA  GLY A 102      -4.871  29.293  32.059  1.00 30.65           C  
ATOM    779  C   GLY A 102      -4.203  30.229  31.108  1.00 51.16           C  
ATOM    780  O   GLY A 102      -4.472  31.453  31.205  1.00 46.48           O  
ATOM    781  N   ASN A 103      -3.352  29.723  30.235  1.00 17.01           N  
ATOM    782  CA  ASN A 103      -2.669  30.632  29.257  1.00 12.38           C  
ATOM    783  C   ASN A 103      -3.250  30.357  27.871  1.00 19.01           C  
ATOM    784  O   ASN A 103      -2.754  30.889  26.874  1.00 25.26           O  
ATOM    785  CB  ASN A 103      -1.137  30.808  29.458  1.00 34.54           C  
ATOM    786  CG  ASN A 103      -0.617  30.927  30.896  1.00 39.60           C  
ATOM    787  ND2 ASN A 103       0.194  31.971  31.130  1.00 49.56           N  
ATOM    788  OD1 ASN A 103      -0.777  30.085  31.747  1.00 72.74           O  
ATOM    789  N   GLY A 104      -4.283  29.536  27.832  1.00 22.05           N  
ATOM    790  CA  GLY A 104      -4.965  29.170  26.575  1.00 16.60           C  
ATOM    791  C   GLY A 104      -3.923  28.647  25.582  1.00 21.77           C  
ATOM    792  O   GLY A 104      -2.973  27.953  25.973  1.00 16.58           O  
ATOM    793  N   MET A 105      -4.127  29.004  24.326  1.00 29.94           N  
ATOM    794  CA  MET A 105      -3.252  28.612  23.224  1.00 12.04           C  
ATOM    795  C   MET A 105      -1.890  29.295  23.275  1.00 16.23           C  
ATOM    796  O   MET A 105      -1.046  28.940  22.428  1.00 15.10           O  
ATOM    797  CB  MET A 105      -3.961  28.813  21.865  1.00 19.24           C  
ATOM    798  CG  MET A 105      -4.886  27.613  21.660  1.00 19.20           C  
ATOM    799  SD  MET A 105      -5.291  27.475  19.892  1.00 17.38           S  
ATOM    800  CE  MET A 105      -3.724  26.854  19.255  1.00 22.91           C  
ATOM    801  N   ASN A 106      -1.665  30.204  24.202  1.00 19.61           N  
ATOM    802  CA  ASN A 106      -0.366  30.900  24.334  1.00 19.83           C  
ATOM    803  C   ASN A 106       0.723  29.884  24.714  1.00 14.25           C  
ATOM    804  O   ASN A 106       1.929  30.175  24.596  1.00 22.04           O  
ATOM    805  CB  ASN A 106      -0.423  32.116  25.269  1.00 25.44           C  
ATOM    806  CG  ASN A 106      -1.240  33.260  24.685  1.00 24.66           C  
ATOM    807  ND2 ASN A 106      -2.328  33.635  25.357  1.00 20.13           N  
ATOM    808  OD1 ASN A 106      -0.884  33.797  23.618  1.00 23.46           O  
ATOM    809  N   ALA A 107       0.305  28.712  25.145  1.00  9.93           N  
ATOM    810  CA  ALA A 107       1.164  27.601  25.518  1.00 11.75           C  
ATOM    811  C   ALA A 107       1.937  27.090  24.284  1.00 17.58           C  
ATOM    812  O   ALA A 107       2.957  26.387  24.438  1.00 26.91           O  
ATOM    813  CB  ALA A 107       0.357  26.486  26.171  1.00 21.33           C  
ATOM    814  N   TRP A 108       1.465  27.439  23.101  1.00 10.65           N  
ATOM    815  CA  TRP A 108       2.093  27.064  21.829  1.00 11.53           C  
ATOM    816  C   TRP A 108       2.803  28.297  21.258  1.00 11.71           C  
ATOM    817  O   TRP A 108       2.171  29.193  20.685  1.00 22.76           O  
ATOM    818  CB  TRP A 108       1.127  26.458  20.797  1.00 12.75           C  
ATOM    819  CG  TRP A 108       0.736  25.051  21.101  1.00  8.07           C  
ATOM    820  CD1 TRP A 108       1.418  23.907  20.763  1.00 12.90           C  
ATOM    821  CD2 TRP A 108      -0.434  24.630  21.815  1.00 11.58           C  
ATOM    822  CE2 TRP A 108      -0.395  23.216  21.878  1.00 15.59           C  
ATOM    823  CE3 TRP A 108      -1.491  25.308  22.404  1.00 18.73           C  
ATOM    824  NE1 TRP A 108       0.741  22.798  21.231  1.00  9.13           N  
ATOM    825  CZ2 TRP A 108      -1.385  22.481  22.507  1.00 13.91           C  
ATOM    826  CZ3 TRP A 108      -2.484  24.570  23.035  1.00 15.66           C  
ATOM    827  CH2 TRP A 108      -2.428  23.179  23.081  1.00 23.18           C  
ATOM    828  N   VAL A 109       4.126  28.292  21.420  1.00 14.57           N  
ATOM    829  CA  VAL A 109       4.969  29.391  20.924  1.00 11.95           C  
ATOM    830  C   VAL A 109       4.697  29.722  19.456  1.00 12.70           C  
ATOM    831  O   VAL A 109       4.559  30.925  19.114  1.00 21.23           O  
ATOM    832  CB  VAL A 109       6.458  29.052  21.164  1.00 25.59           C  
ATOM    833  CG1 VAL A 109       6.898  27.758  20.493  1.00 35.51           C  
ATOM    834  CG2 VAL A 109       7.383  30.187  20.731  1.00 26.45           C  
ATOM    835  N   ALA A 110       4.626  28.707  18.617  1.00 13.84           N  
ATOM    836  CA  ALA A 110       4.380  28.921  17.170  1.00 23.75           C  
ATOM    837  C   ALA A 110       3.030  29.606  16.955  1.00 12.22           C  
ATOM    838  O   ALA A 110       2.893  30.449  16.036  1.00 12.83           O  
ATOM    839  CB  ALA A 110       4.496  27.623  16.395  1.00 20.07           C  
ATOM    840  N   TRP A 111       2.066  29.259  17.791  1.00 19.06           N  
ATOM    841  CA  TRP A 111       0.726  29.824  17.729  1.00  9.71           C  
ATOM    842  C   TRP A 111       0.739  31.327  18.092  1.00 14.15           C  
ATOM    843  O   TRP A 111       0.153  32.155  17.380  1.00 10.51           O  
ATOM    844  CB  TRP A 111      -0.310  29.096  18.638  1.00 20.67           C  
ATOM    845  CG  TRP A 111      -1.662  29.737  18.500  1.00 19.29           C  
ATOM    846  CD1 TRP A 111      -2.588  29.530  17.519  1.00 11.87           C  
ATOM    847  CD2 TRP A 111      -2.218  30.727  19.381  1.00 18.00           C  
ATOM    848  CE2 TRP A 111      -3.489  31.064  18.867  1.00 20.34           C  
ATOM    849  CE3 TRP A 111      -1.763  31.344  20.540  1.00 15.39           C  
ATOM    850  NE1 TRP A 111      -3.689  30.323  17.732  1.00 20.34           N  
ATOM    851  CZ2 TRP A 111      -4.313  31.999  19.483  1.00 22.85           C  
ATOM    852  CZ3 TRP A 111      -2.581  32.273  21.155  1.00 16.39           C  
ATOM    853  CH2 TRP A 111      -3.837  32.596  20.637  1.00 18.11           C  
ATOM    854  N   ARG A 112       1.381  31.607  19.202  1.00 21.29           N  
ATOM    855  CA  ARG A 112       1.497  32.967  19.742  1.00 18.20           C  
ATOM    856  C   ARG A 112       2.113  33.930  18.739  1.00 20.27           C  
ATOM    857  O   ARG A 112       1.571  35.033  18.515  1.00 29.97           O  
ATOM    858  CB  ARG A 112       2.292  32.963  21.056  1.00 17.06           C  
ATOM    859  CG  ARG A 112       2.329  34.295  21.784  1.00 52.73           C  
ATOM    860  CD  ARG A 112       2.458  34.180  23.250  1.00 44.41           C  
ATOM    861  NE  ARG A 112       3.543  33.400  23.754  1.00 55.52           N  
ATOM    862  CZ  ARG A 112       4.850  33.568  23.591  1.00 40.04           C  
ATOM    863  NH1 ARG A 112       5.371  34.579  22.900  1.00 41.77           N1+
ATOM    864  NH2 ARG A 112       5.690  32.686  24.140  1.00 50.44           N  
ATOM    865  N   ASN A 113       3.206  33.534  18.131  1.00 15.28           N  
ATOM    866  CA  ASN A 113       3.930  34.347  17.166  1.00 21.76           C  
ATOM    867  C   ASN A 113       3.538  34.303  15.711  1.00 17.96           C  
ATOM    868  O   ASN A 113       3.957  35.265  14.986  1.00 19.79           O  
ATOM    869  CB  ASN A 113       5.438  33.900  17.252  1.00 15.48           C  
ATOM    870  CG  ASN A 113       6.070  34.259  18.570  1.00 10.37           C  
ATOM    871  ND2 ASN A 113       7.054  33.433  18.952  1.00 18.50           N  
ATOM    872  OD1 ASN A 113       5.691  35.231  19.225  1.00 18.44           O  
ATOM    873  N   ARG A 114       2.839  33.284  15.250  1.00 11.35           N  
ATOM    874  CA  ARG A 114       2.482  33.182  13.828  1.00 16.89           C  
ATOM    875  C   ARG A 114       1.036  32.990  13.488  1.00 23.10           C  
ATOM    876  O   ARG A 114       0.700  33.051  12.273  1.00 19.21           O  
ATOM    877  CB  ARG A 114       3.278  31.983  13.203  1.00 20.32           C  
ATOM    878  CG  ARG A 114       4.788  32.163  13.384  1.00 22.43           C  
ATOM    879  CD  ARG A 114       5.575  31.039  12.866  1.00 25.82           C  
ATOM    880  NE  ARG A 114       5.828  31.117  11.433  1.00 22.39           N  
ATOM    881  CZ  ARG A 114       6.577  30.250  10.754  1.00 16.81           C  
ATOM    882  NH1 ARG A 114       7.197  29.252  11.372  1.00 17.66           N1+
ATOM    883  NH2 ARG A 114       6.712  30.369   9.426  1.00 24.58           N  
ATOM    884  N   CYS A 115       0.209  32.766  14.490  1.00 17.89           N  
ATOM    885  CA  CYS A 115      -1.223  32.546  14.275  1.00 24.46           C  
ATOM    886  C   CYS A 115      -2.127  33.542  14.955  1.00 11.71           C  
ATOM    887  O   CYS A 115      -3.114  34.027  14.344  1.00 17.25           O  
ATOM    888  CB  CYS A 115      -1.556  31.125  14.792  1.00 21.24           C  
ATOM    889  SG  CYS A 115      -0.665  29.809  13.907  1.00 17.23           S  
ATOM    890  N   LYS A 116      -1.799  33.803  16.210  1.00 13.68           N  
ATOM    891  CA  LYS A 116      -2.550  34.748  17.047  1.00 22.97           C  
ATOM    892  C   LYS A 116      -2.681  36.082  16.309  1.00 17.82           C  
ATOM    893  O   LYS A 116      -1.672  36.645  15.839  1.00 24.10           O  
ATOM    894  CB  LYS A 116      -1.862  34.964  18.379  1.00 17.29           C  
ATOM    895  CG  LYS A 116      -2.704  35.781  19.395  1.00 14.35           C  
ATOM    896  CD  LYS A 116      -1.901  35.933  20.682  1.00 12.25           C  
ATOM    897  CE  LYS A 116      -2.723  36.503  21.820  1.00 18.50           C  
ATOM    898  NZ  LYS A 116      -1.907  36.454  23.084  1.00 14.75           N1+
ATOM    899  N   GLY A 117      -3.903  36.556  16.206  1.00 34.51           N  
ATOM    900  CA  GLY A 117      -4.238  37.809  15.551  1.00 23.17           C  
ATOM    901  C   GLY A 117      -4.189  37.800  14.048  1.00 25.41           C  
ATOM    902  O   GLY A 117      -4.252  38.902  13.435  1.00 47.28           O  
ATOM    903  N   THR A 118      -4.082  36.645  13.433  1.00 24.28           N  
ATOM    904  CA  THR A 118      -4.058  36.526  11.960  1.00 24.37           C  
ATOM    905  C   THR A 118      -5.442  35.965  11.562  1.00  9.29           C  
ATOM    906  O   THR A 118      -6.224  35.642  12.479  1.00 25.13           O  
ATOM    907  CB  THR A 118      -2.889  35.686  11.384  1.00 29.32           C  
ATOM    908  CG2 THR A 118      -1.504  36.082  11.924  1.00 10.57           C  
ATOM    909  OG1 THR A 118      -3.214  34.274  11.668  1.00 19.68           O  
ATOM    910  N   ASP A 119      -5.681  35.883  10.274  1.00 22.38           N  
ATOM    911  CA  ASP A 119      -6.988  35.345   9.813  1.00 18.05           C  
ATOM    912  C   ASP A 119      -6.786  33.827   9.671  1.00 13.92           C  
ATOM    913  O   ASP A 119      -6.534  33.299   8.591  1.00 30.14           O  
ATOM    914  CB  ASP A 119      -7.551  36.058   8.589  1.00 30.27           C  
ATOM    915  CG  ASP A 119      -8.590  35.115   7.983  1.00 60.66           C  
ATOM    916  OD1 ASP A 119      -9.630  34.777   8.667  1.00 64.89           O  
ATOM    917  OD2 ASP A 119      -8.427  34.657   6.788  1.00 64.55           O1-
ATOM    918  N   VAL A 120      -6.922  33.187  10.819  1.00 20.88           N  
ATOM    919  CA  VAL A 120      -6.770  31.713  10.921  1.00 35.36           C  
ATOM    920  C   VAL A 120      -7.784  30.986  10.051  1.00 33.17           C  
ATOM    921  O   VAL A 120      -7.543  29.817   9.646  1.00 20.00           O  
ATOM    922  CB  VAL A 120      -6.784  31.313  12.411  1.00 24.44           C  
ATOM    923  CG1 VAL A 120      -5.535  31.837  13.135  1.00 18.03           C  
ATOM    924  CG2 VAL A 120      -8.043  31.742  13.132  1.00 25.94           C  
ATOM    925  N   GLN A 121      -8.893  31.638   9.741  1.00 26.87           N  
ATOM    926  CA  GLN A 121      -9.956  31.063   8.916  1.00 31.93           C  
ATOM    927  C   GLN A 121      -9.460  30.587   7.561  1.00 34.81           C  
ATOM    928  O   GLN A 121     -10.108  29.728   6.915  1.00 38.02           O  
ATOM    929  CB  GLN A 121     -11.173  32.026   8.779  1.00 42.65           C  
ATOM    930  CG  GLN A 121     -12.370  31.260   8.209  1.00 50.99           C  
ATOM    931  CD  GLN A 121     -13.742  31.658   8.635  1.00 51.80           C  
ATOM    932  NE2 GLN A 121     -13.945  32.945   8.962  1.00 59.30           N  
ATOM    933  OE1 GLN A 121     -14.682  30.829   8.675  1.00 53.79           O  
ATOM    934  N   ALA A 122      -8.337  31.124   7.131  1.00 24.70           N  
ATOM    935  CA  ALA A 122      -7.718  30.761   5.853  1.00 20.96           C  
ATOM    936  C   ALA A 122      -7.213  29.315   5.901  1.00 21.47           C  
ATOM    937  O   ALA A 122      -7.095  28.665   4.844  1.00 26.83           O  
ATOM    938  CB  ALA A 122      -6.586  31.718   5.527  1.00 28.62           C  
ATOM    939  N   TRP A 123      -6.920  28.833   7.104  1.00 17.80           N  
ATOM    940  CA  TRP A 123      -6.401  27.445   7.251  1.00 20.09           C  
ATOM    941  C   TRP A 123      -7.388  26.371   6.890  1.00 25.37           C  
ATOM    942  O   TRP A 123      -6.974  25.240   6.499  1.00 24.89           O  
ATOM    943  CB  TRP A 123      -5.787  27.320   8.677  1.00  9.16           C  
ATOM    944  CG  TRP A 123      -4.543  28.163   8.760  1.00  8.40           C  
ATOM    945  CD1 TRP A 123      -4.406  29.386   9.337  1.00 21.96           C  
ATOM    946  CD2 TRP A 123      -3.260  27.825   8.221  1.00 13.23           C  
ATOM    947  CE2 TRP A 123      -2.394  28.896   8.521  1.00 27.51           C  
ATOM    948  CE3 TRP A 123      -2.775  26.725   7.522  1.00 24.82           C  
ATOM    949  NE1 TRP A 123      -3.114  29.832   9.204  1.00 19.28           N  
ATOM    950  CZ2 TRP A 123      -1.059  28.897   8.142  1.00 31.32           C  
ATOM    951  CZ3 TRP A 123      -1.447  26.715   7.141  1.00 21.74           C  
ATOM    952  CH2 TRP A 123      -0.603  27.782   7.447  1.00 41.22           C  
ATOM    953  N   ILE A 124      -8.660  26.670   6.992  1.00 21.33           N  
ATOM    954  CA  ILE A 124      -9.722  25.695   6.639  1.00 22.13           C  
ATOM    955  C   ILE A 124     -10.302  25.967   5.258  1.00 32.48           C  
ATOM    956  O   ILE A 124     -11.331  25.320   4.912  1.00 22.70           O  
ATOM    957  CB  ILE A 124     -10.728  25.648   7.841  1.00 23.04           C  
ATOM    958  CG1 ILE A 124     -11.291  27.043   8.157  1.00 18.61           C  
ATOM    959  CG2 ILE A 124     -10.030  25.010   9.092  1.00 24.59           C  
ATOM    960  CD1 ILE A 124     -12.404  27.102   9.256  1.00 45.49           C  
ATOM    961  N   ARG A 125      -9.734  26.830   4.421  1.00 30.91           N  
ATOM    962  CA  ARG A 125     -10.198  27.185   3.080  1.00 27.38           C  
ATOM    963  C   ARG A 125     -10.169  26.029   2.052  1.00 23.45           C  
ATOM    964  O   ARG A 125      -9.124  25.530   1.665  1.00 39.60           O  
ATOM    965  CB  ARG A 125      -9.562  28.296   2.308  1.00 35.39           C  
ATOM    966  CG  ARG A 125      -8.746  29.441   2.598  1.00 66.11           C  
ATOM    967  CD  ARG A 125      -7.501  29.568   1.732  1.00 35.81           C  
ATOM    968  NE  ARG A 125      -7.330  30.970   1.299  1.00 56.79           N  
ATOM    969  CZ  ARG A 125      -6.185  31.581   0.994  1.00 56.87           C  
ATOM    970  NH1 ARG A 125      -4.988  30.994   1.082  1.00 62.24           N1+
ATOM    971  NH2 ARG A 125      -6.218  32.859   0.567  1.00 62.04           N  
ATOM    972  N   GLY A 126     -11.404  25.722   1.636  1.00 25.19           N  
ATOM    973  CA  GLY A 126     -11.664  24.674   0.652  1.00 26.37           C  
ATOM    974  C   GLY A 126     -11.881  23.309   1.253  1.00 24.63           C  
ATOM    975  O   GLY A 126     -12.063  22.319   0.496  1.00 44.29           O  
ATOM    976  N   CYS A 127     -11.882  23.224   2.570  1.00 21.46           N  
ATOM    977  CA  CYS A 127     -12.084  21.955   3.279  1.00 24.12           C  
ATOM    978  C   CYS A 127     -13.543  21.535   3.308  1.00 19.35           C  
ATOM    979  O   CYS A 127     -14.469  22.349   3.388  1.00 20.63           O  
ATOM    980  CB  CYS A 127     -11.504  22.059   4.708  1.00 16.90           C  
ATOM    981  SG  CYS A 127      -9.695  22.249   4.609  1.00 22.71           S  
ATOM    982  N   ARG A 128     -13.726  20.230   3.253  1.00 29.87           N  
ATOM    983  CA  ARG A 128     -15.025  19.564   3.292  1.00 17.04           C  
ATOM    984  C   ARG A 128     -15.290  19.145   4.750  1.00 20.02           C  
ATOM    985  O   ARG A 128     -14.970  18.015   5.178  1.00 42.56           O  
ATOM    986  CB  ARG A 128     -15.082  18.354   2.368  1.00 31.05           C  
ATOM    987  CG  ARG A 128     -15.481  18.611   0.934  1.00 35.45           C  
ATOM    988  CD  ARG A 128     -16.984  18.628   0.788  1.00 54.63           C  
ATOM    989  NE  ARG A 128     -17.467  17.307   0.324  1.00 55.58           N  
ATOM    990  CZ  ARG A 128     -18.032  16.412   1.146  1.00 83.67           C  
ATOM    991  NH1 ARG A 128     -17.728  16.390   2.450  1.00 85.64           N1+
ATOM    992  NH2 ARG A 128     -18.918  15.515   0.676  1.00 62.69           N  
ATOM    993  N   LEU A 129     -15.873  20.060   5.495  1.00 26.02           N  
ATOM    994  CA  LEU A 129     -16.186  19.851   6.911  1.00 30.59           C  
ATOM    995  C   LEU A 129     -17.661  20.003   7.247  1.00 43.61           C  
ATOM    996  O   LEU A 129     -18.388  20.459   6.336  1.00 39.83           O  
ATOM    997  CB  LEU A 129     -15.324  20.866   7.700  1.00 15.32           C  
ATOM    998  CG  LEU A 129     -13.824  20.675   7.712  1.00 22.28           C  
ATOM    999  CD1 LEU A 129     -13.088  22.029   7.721  1.00 41.00           C  
ATOM   1000  CD2 LEU A 129     -13.441  19.891   8.982  1.00 29.73           C  
ATOM   1001  OXT LEU A 129     -17.993  19.662   8.407  1.00 31.81           O1-
END
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