compound 5.mol
                    3D
 Schrodinger Suite 2021-2.
 41 43  0  0  1  0            999 V2000
   -1.8624    3.7573    0.8259 C   0  0  0  0  0  0
   -2.3142    2.3704    0.2780 C   0  0  2  0  0  0
   -1.2461    1.7060   -0.6316 C   0  0  0  0  0  0
    0.1464    2.0156   -0.1839 C   0  0  0  0  0  0
    0.4754    2.9080    0.7976 C   0  0  0  0  0  0
   -0.5105    3.7176    1.5718 C   0  0  0  0  0  0
   -3.6657    2.4006   -0.4243 C   0  0  0  0  0  0
   -4.4170    3.4850   -0.6814 C   0  0  0  0  0  0
    1.3459    1.4787   -0.6580 N   0  0  0  0  0  0
    2.3058    2.0796    0.0828 C   0  0  0  0  0  0
    1.8501    2.9446    0.9783 N   0  0  0  0  0  0
    3.6545    1.8254   -0.0616 N   0  0  0  0  0  0
    1.5034   -1.2606   -0.9247 C   0  0  0  0  0  0
    0.3452   -2.0630   -0.9009 C   0  0  0  0  0  0
    0.3340   -3.2503   -0.1419 C   0  0  0  0  0  0
    1.4788   -3.6326    0.5898 C   0  0  0  0  0  0
    2.6349   -2.8235    0.5633 C   0  0  0  0  0  0
    2.6488   -1.6366   -0.1960 C   0  0  0  0  0  0
    1.4639   -4.9071    1.4086 C   0  0  0  0  0  0
    1.5191    0.2541   -1.8786 S   0  0  0  0  0  0
    0.3092    0.3118   -2.7174 O   0  0  0  0  0  0
    2.8543    0.4341   -2.4760 O   0  0  0  0  0  0
   -2.6222    4.1832    1.4817 H   0  0  0  0  0  0
   -1.7588    4.4427   -0.0165 H   0  0  0  0  0  0
   -2.4380    1.7265    1.1503 H   0  0  0  0  0  0
   -1.3658    2.0744   -1.6519 H   0  0  0  0  0  0
   -1.4081    0.6285   -0.6697 H   0  0  0  0  0  0
   -0.1384    4.7295    1.7346 H   0  0  0  0  0  0
   -0.6487    3.2753    2.5586 H   0  0  0  0  0  0
   -4.0402    1.4366   -0.7398 H   0  0  0  0  0  0
   -5.3657    3.3863   -1.1889 H   0  0  0  0  0  0
   -4.1126    4.4819   -0.4001 H   0  0  0  0  0  0
    4.2782    2.4765    0.3907 H   0  0  0  0  0  0
    3.9679    1.4568   -0.9521 H   0  0  0  0  0  0
   -0.5275   -1.7659   -1.4644 H   0  0  0  0  0  0
   -0.5553   -3.8645   -0.1239 H   0  0  0  0  0  0
    3.5139   -3.1070    1.1251 H   0  0  0  0  0  0
    3.5293   -1.0105   -0.2185 H   0  0  0  0  0  0
    2.4661   -5.3285    1.4948 H   0  0  0  0  0  0
    1.0894   -4.7056    2.4125 H   0  0  0  0  0  0
    0.8232   -5.6595    0.9476 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 20  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 22  2  0  0  0
M  END
> <s_m_entry_id>
2

> <s_m_entry_name>
compound 5.1

> <s_m_Source_Path>
C:\Users\0108713s\Documents\Papers\Fiach Molbank 2021

> <s_m_Source_File>
compound 5.mol

> <i_m_Source_File_Index>
1

> <r_mmod_Potential_Energy-OPLS-2005>
90.6501922607422

> <r_mmod_Stretch_Energy-OPLS-2005>
5.32771635055542

> <r_mmod_Bend_Energy-OPLS-2005>
33.3265266418457

> <r_mmod_Torsional_Energy-OPLS-2005>
-8.14412879943848

> <r_mmod_Improper_Torsional_Energy-OPLS-2005>
3.0626163482666

> <r_mmod_Van_der_Waal_Energy-OPLS-2005>
20.3366966247559

> <r_mmod_Electrostatic_Energy-OPLS-2005>
36.7407684326172

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0404596887528896

> <s_m_job_name>
simplemini_6

$$$$
