Mal-Val-Cit-PABC-EDA
     RDKit          2D

 55 56  0  0  1  0  0  0  0  0999 V2000
  -18.0284    1.7319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5348    1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0411    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1749    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6812    0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0539    2.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3214   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4551   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615   -1.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7226   -3.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -3.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -3.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781   -5.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654   -5.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -5.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -6.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190   -6.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   -7.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789   -7.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578   -8.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -2.7362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   -3.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -0.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    3.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    5.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    6.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    9.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   10.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   10.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6764   11.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    9.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652    8.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7075   -2.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -4.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3969    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6727    3.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 54  1  0
  2 55  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 53  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 52  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 30  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 49  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 47  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 49 50  1  0
 49 51  1  0
 52 53  2  0
M  END
>  <s_m_entry_id>  (1) 
102

>  <s_m_entry_name>  (1) 
entry

>  <r_f3d_energy>  (1) 
0

>  <i_f3d_flags>  (1) 
0

$$$$
