matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x0774.mol

Summary

Maintainability
Test Coverage
x0774
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.9780   -3.4280   21.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.8610   18.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360   -4.5940   19.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -3.6970   19.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600   -2.4010   23.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -0.7990   25.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8870   -2.3240   21.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880   -2.6440   23.9870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -1.6450   25.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3270   -1.4900   22.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530   -3.4160   23.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -4.2680   22.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170   -3.2350   26.1600 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0770   -3.8290   27.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920   -4.9090   27.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280   -5.4220   27.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5730   -4.8670   26.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680   -3.7810   25.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590   -3.2030   24.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -1.8650   25.2610 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.5820   -3.3640   18.3870 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  2  4  1  0
  3  4  1  0
  1  7  1  0
  5 10  1  0
  7 10  1  0
  5 11  1  0
  1 12  1  0
 11 12  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 17 18  1  0
  8 19  1  0
 18 19  1  0
  5 20  1  0
 20  6  1  6
  9 20  1  0
 13 20  1  0
  2 21  1  0
M  END