matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-x2971.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.1320    0.9360   20.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    0.0060   21.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3180   -0.4430   21.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    0.0650   19.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1700   -0.0230   18.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    0.5920   17.5710 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    1.3010   17.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.4180   18.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    0.7890   20.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0520   -0.7460   22.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5020   -0.5860   22.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1690   -1.8930   22.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690   -1.7380   22.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2350   -0.8790   23.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4640    0.4310   23.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9580    0.1870   23.9510 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1540    1.4520   24.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    2.7530   23.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6890    3.7970   24.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530    5.3640   24.2860 S   0  0  1  0  0  0  0  0  0  0  0  0
   10.1690    6.0470   25.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    5.7420   23.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2490    5.5190   23.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
  9  4  1  0
 10  2  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 11  1  0
 16 15  1  0
 16 17  1  6
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  2  0
 22 20  2  0
 20 23  1  6
M  END