matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x11475.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
   13.8980   -2.6560   23.6140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7950   -1.3520   23.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2330   -0.0560   23.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.9740   23.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890    0.7040   23.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4950   -1.6480   22.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -0.6050   22.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130   -0.8220   22.2470 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710   -1.9800   22.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -1.7480   21.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.0250   21.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1860    1.0640   20.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950   -0.5160   21.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310    0.0040   20.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780    0.7360   20.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    0.9260   21.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690   -0.0980   18.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    0.4830   17.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    1.1760   17.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.3260   19.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  2  1  0
  7  6  2  0
  7  5  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11  8  1  0
 12 11  2  0
 13 11  1  0
 13 10  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 14  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 20 15  1  0
M  END