matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x10338.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.8540   -1.8330   21.2640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7040   -0.9920   22.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1490    0.0020   23.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2360    0.6930   23.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3730   -1.3260   22.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4540   -0.6120   22.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    0.3860   23.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8320    1.0540   24.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    0.2250   24.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.6360   22.9160 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5030    0.0570   21.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390    1.0860   21.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600   -0.5250   21.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    0.0610   19.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    0.7530   20.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    0.9380   21.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250    1.7920   21.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -0.0080   18.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5650    0.5400   17.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    1.1850   17.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.3080   19.1640 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  2  1  0
  6  5  2  0
  7  6  1  0
  7  4  2  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 10  6  1  0
 10 11  1  6
 12 11  2  0
 13 11  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  1  0
 18 14  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 21 15  1  0
M  END