matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x0689.mol

Summary

Maintainability
Test Coverage
x0689
     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3470   -5.0360   21.6550 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020   -3.4500   20.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -4.6810   19.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710   -4.4460   20.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -5.2370   24.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -6.2820   25.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -2.1700   25.9690 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880   -4.7730   22.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -4.6870   26.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3410   -4.2550   23.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -5.5460   23.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150   -6.0260   21.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -3.7840   25.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -3.8970   25.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.6390   25.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.6530   25.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -5.0850   25.7140 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.2830   -3.3700   18.5400 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  2  4  1  0
  3  4  2  0
  1  8  1  0
  5 10  1  0
  8 10  1  0
  5 11  1  0
  1 12  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
  7 16  1  0
 15 16  2  0
  5 17  1  0
  6 17  2  0
  9 17  2  0
 17 13  1  6
  2 18  1  0
M  END