PEG3-Val-Cit-PABC
     RDKit          2D

 43 43  0  0  1  0  0  0  0  0999 V2000
   -4.9705   -2.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -3.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9610    2.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9189   -4.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032    9.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -1.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    2.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3442   -4.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3302   -6.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3958   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -3.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5592   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -4.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -4.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -0.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583   -2.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5451   -3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    4.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    5.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5311   -5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    7.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    6.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    8.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -0.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0897   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6644    0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0522   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2390    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6268    0.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8137    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2015    0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0
  2 22  2  0
  3 24  2  0
  4 30  2  0
  5 34  1  0
  6 11  1  0
  6 22  1  0
  7 13  1  0
  7 14  1  0
  8 24  1  0
  8 27  1  0
  9 26  1  0
  9 30  1  0
 10 30  1  0
 11 12  1  0
 11 14  1  0
 12 17  1  0
 12 18  1  0
 13 15  1  0
 13 24  1  0
 15 21  1  0
 16 19  1  0
 16 20  1  0
 19 22  1  0
 20 23  1  0
 21 26  1  0
 23 25  1  0
 25 35  1  0
 27 28  2  0
 27 29  1  0
 28 32  1  0
 29 33  2  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 35 36  1  0
 36 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
M  END
>  <s_m_entry_id>  (1) 
78

>  <s_m_entry_name>  (1) 
entry

>  <r_f3d_energy>  (1) 
0

>  <i_f3d_flags>  (1) 
0

$$$$
