Mal-Val-Cit-PABC-EDA
                    3D
 Structure written by MMmdl.
111112  0  0  1  0            999 V2000
  -14.1253    7.4945    7.3555 S   0  0  0  0  0  0
  -14.4025    6.2725    6.0912 C   0  0  0  0  0  0
  -13.1621    6.1215    5.2613 C   0  0  0  0  0  0
  -13.3957    5.0917    4.1960 C   0  0  0  0  0  0
  -12.1553    4.9406    3.3661 C   0  0  0  0  0  0
  -12.0822    5.1422    2.1575 O   0  0  0  0  0  0
  -11.1117    4.5536    4.1002 N   0  0  0  0  0  0
   -9.7620    4.3167    3.5964 C   0  0  0  0  0  0
   -9.6289    2.8823    3.1783 C   0  0  0  0  0  0
   -8.2792    2.6455    2.6746 N   0  0  0  0  0  0
   -7.8924    2.7808    1.4102 C   0  0  0  0  0  0
   -8.6233    3.1259    0.4883 O   0  0  0  0  0  0
   -6.5732    2.4834    1.2813 O   0  0  0  0  0  0
   -6.0729    2.5942   -0.0000 C   0  0  0  0  0  0
   -4.6154    2.2397   -0.0000 C   0  0  0  0  0  0
   -3.6728    3.1745   -0.4117 C   0  0  0  0  0  0
   -2.3224    2.8460   -0.4117 C   0  0  0  0  0  0
   -1.9145    1.5828    0.0000 C   0  0  0  0  0  0
   -0.4958    1.2377   -0.0000 N   0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0
   -0.7088   -1.0022    0.0000 O   0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  2  0  0  0
    2.0000   -0.7071   -1.2247 C   0  0  0  0  0  0
    3.5000   -0.7071   -1.2247 C   0  0  0  0  0  0
    4.0000   -1.4142   -2.4495 C   0  0  0  0  0  0
    3.5133   -0.7260   -3.6416 N   0  0  0  0  0  0
    3.2561   -1.2991   -4.8126 C   0  0  0  0  0  0
    2.8237   -0.4370   -5.7269 N   0  0  0  0  0  0
    3.4022   -2.4970   -5.0269 O   0  0  0  0  0  0
    1.9867   -0.6883    1.1921 N   0  0  0  0  0  0
    2.0670   -0.1589    2.4132 C   0  0  0  0  0  0
    1.7296    0.9945    2.6634 O   0  0  0  0  0  0
    2.6109   -1.1380    3.4109 C   0  0  1  0  0  0
    3.8389   -0.6065    3.9949 N   0  0  0  0  0  0
    5.0444   -0.6397    3.4260 C   0  0  0  0  0  0
    5.2470   -1.1356    2.3215 O   0  0  0  0  0  0
    6.0893   -0.0061    4.2958 C   0  0  0  0  0  0
    6.6902   -1.0464    5.1940 C   0  0  0  0  0  0
    7.3191   -2.1235    4.3608 C   0  0  0  0  0  0
    7.9200   -3.1638    5.2590 C   0  0  0  0  0  0
    8.5489   -4.2409    4.4257 C   0  0  0  0  0  0
    7.5319   -4.8576    3.5790 N   0  0  0  0  0  0
    7.5908   -4.8641    2.2496 C   0  0  0  0  0  0
    8.4788   -4.3696    1.5560 O   0  0  0  0  0  0
    6.4195   -5.5575    1.8218 C   0  0  0  0  0  0
    5.7329   -5.9229    2.9128 C   0  0  0  0  0  0
    6.4521   -5.4700    4.0588 C   0  0  0  0  0  0
    6.1567   -5.6052    5.2456 O   0  0  0  0  0  0
    1.5983   -1.3623    4.4946 C   0  0  0  0  0  0
    2.1421   -2.3415    5.4923 C   0  0  0  0  0  0
    0.3366   -1.9084    3.8946 C   0  0  0  0  0  0
   -2.8570    0.6480    0.4117 C   0  0  0  0  0  0
   -4.2074    0.9765    0.4117 C   0  0  0  0  0  0
  -14.7390    4.9583    6.7313 C   0  0  0  0  0  0
  -15.5399    6.7081    5.2156 C   0  0  0  0  0  0
  -15.3623    7.3462    7.8379 H   0  0  0  0  0  0
  -12.3356    5.8050    5.8976 H   0  0  0  0  0  0
  -12.9176    7.0764    4.7962 H   0  0  0  0  0  0
  -14.2222    5.4082    3.5597 H   0  0  0  0  0  0
  -13.6402    4.1367    4.6611 H   0  0  0  0  0  0
  -11.1273    4.3769    5.0945 H   0  0  0  0  0  0
   -9.0378    4.5351    4.3812 H   0  0  0  0  0  0
   -9.5753    4.9638    2.7394 H   0  0  0  0  0  0
  -10.3532    2.6639    2.3936 H   0  0  0  0  0  0
   -9.8156    2.2352    4.0354 H   0  0  0  0  0  0
   -7.6877    2.3625    3.4409 H   0  0  0  0  0  0
   -6.1977    3.6184   -0.3515 H   0  0  0  0  0  0
   -6.6120    1.9151   -0.6606 H   0  0  0  0  0  0
   -3.9904    4.1579   -0.7322 H   0  0  0  0  0  0
   -1.5886    3.5738   -0.7322 H   0  0  0  0  0  0
    0.0494    2.0879    0.0000 H   0  0  0  0  0  0
    1.8633    1.0277   -0.0000 H   0  0  0  0  0  0
    1.6367   -0.1933   -2.1147 H   0  0  0  0  0  0
    1.6367   -1.7348   -1.2247 H   0  0  0  0  0  0
    3.8633   -1.2209   -0.3348 H   0  0  0  0  0  0
    3.8633    0.3206   -1.2247 H   0  0  0  0  0  0
    3.6367   -2.4419   -2.4495 H   0  0  0  0  0  0
    5.0900   -1.4142   -2.4495 H   0  0  0  0  0  0
    3.4040    0.2541   -3.4330 H   0  0  0  0  0  0
    2.5736   -0.6668   -6.6767 H   0  0  0  0  0  0
    2.6929    0.5520   -5.5833 H   0  0  0  0  0  0
    2.2526   -1.6301    0.9425 H   0  0  0  0  0  0
    2.8252   -2.0835    2.9126 H   0  0  0  0  0  0
    3.6280   -0.2095    4.8993 H   0  0  0  0  0  0
    5.6323    0.7766    4.9013 H   0  0  0  0  0  0
    6.8691    0.4276    3.6698 H   0  0  0  0  0  0
    5.9104   -1.4801    5.8201 H   0  0  0  0  0  0
    7.4495   -0.5860    5.8261 H   0  0  0  0  0  0
    8.0989   -1.6898    3.7347 H   0  0  0  0  0  0
    6.5598   -2.5839    3.7287 H   0  0  0  0  0  0
    7.1402   -3.5975    5.8850 H   0  0  0  0  0  0
    8.6793   -2.7034    5.8910 H   0  0  0  0  0  0
    8.9856   -4.9968    5.0784 H   0  0  0  0  0  0
    9.3287   -3.8072    3.7996 H   0  0  0  0  0  0
    6.1601   -5.7399    0.7889 H   0  0  0  0  0  0
    4.7987   -6.4643    2.9520 H   0  0  0  0  0  0
    1.3840   -0.4169    4.9929 H   0  0  0  0  0  0
    2.3564   -3.2869    4.9939 H   0  0  0  0  0  0
    3.0590   -1.9446    5.9282 H   0  0  0  0  0  0
    1.4063   -2.5044    6.2797 H   0  0  0  0  0  0
    0.5509   -2.8539    3.3962 H   0  0  0  0  0  0
   -0.3993   -2.0714    4.6820 H   0  0  0  0  0  0
   -0.0586   -1.1969    3.1696 H   0  0  0  0  0  0
   -2.5394   -0.3355    0.7322 H   0  0  0  0  0  0
   -4.9412    0.2487    0.7322 H   0  0  0  0  0  0
  -14.9087    4.2101    5.9571 H   0  0  0  0  0  0
  -13.9125    4.6419    7.3675 H   0  0  0  0  0  0
  -15.6403    5.0681    7.3343 H   0  0  0  0  0  0
  -15.7096    5.9598    4.4415 H   0  0  0  0  0  0
  -16.4412    6.8179    5.8187 H   0  0  0  0  0  0
  -15.2953    7.6630    4.7506 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 56  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  3 57  1  0  0  0
  3 58  1  0  0  0
  4  5  1  0  0  0
  4 59  1  0  0  0
  4 60  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 61  1  0  0  0
  8  9  1  0  0  0
  8 62  1  0  0  0
  8 63  1  0  0  0
  9 10  1  0  0  0
  9 64  1  0  0  0
  9 65  1  0  0  0
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 17 18  2  0  0  0
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 55110  1  0  0  0
 55111  1  0  0  0
M  END
> <s_m_entry_id>
102

> <s_m_entry_name>
entry

> <r_f3d_energy>
0

> <i_f3d_flags>
0

$$$$
