matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x11424.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.7230    0.6180   20.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440   -0.2500   21.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870   -1.2190   22.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3050   -0.7850   22.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5760    0.3030   23.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8790    0.7480   23.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9270    0.1160   23.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3610   -1.4380   22.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6430   -0.9660   22.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9250   -1.7150   21.3630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8000   -0.3920   21.5910 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230    0.3910   20.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    0.5350   19.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150    0.0930   18.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.5680   17.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080    1.3320   17.5780 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    1.3350   18.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    1.9620   19.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    1.7910   20.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    1.0200   21.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  4  1  0
  9  8  2  0
  9  7  1  0
 10  9  1  0
 11  2  1  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 17 13  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 20 12  1  0
M  END