matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x3333.mol

Summary

Maintainability
Test Coverage
x3333
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6370    1.7210   18.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    0.8660   18.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.9560   17.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -0.2010   19.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5380   -1.6710   20.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7230    1.0150   21.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -0.3510   19.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    0.7730   23.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060   -1.7560   21.6320 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7340   -2.6450   18.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -2.0300   21.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -1.2330   22.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060   -0.5540   22.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -2.7310   19.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7480   -3.9910   19.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    0.1870   22.5960 S   0  0  2  0  0  0  0  0  0  0  0  0
    7.4330   -5.5920   19.4550 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  7  1  0
  5  7  1  0
  9  5  1  6
  9 11  1  0
 11 12  1  0
  9 13  1  0
  5 14  1  0
 10 14  2  0
 14 15  1  0
  6 16  2  0
  8 16  2  0
 16 12  1  6
 13 16  1  0
 15 17  1  0
M  END