multiple.sdf

 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
 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>
-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
 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>
-6.69725

$$$$

 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
 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>
-6.43501

$$$$

 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
 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>
-6.40939

$$$$

 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
 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>
-6.17619

$$$$

 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
 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>
-5.99982

$$$$

 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
 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>
-5.99753

$$$$

 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
 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  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>
-5.99070

$$$$

 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

$$$$