matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-7k40.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.4460    4.9710   23.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9890    6.0090   22.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7170    4.7450   24.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880    6.7850   22.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3450    5.7230   22.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2930    7.8620   21.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    7.3470   24.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100    4.3030   22.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340    3.2400   23.3240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2350    3.5100   23.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5560    2.2700   24.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    3.8670   22.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    4.6890   24.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9010    2.0090   22.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    1.9560   21.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600    0.8170   23.0370 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7600    0.6800   24.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4910   -0.4670   22.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4210   -1.2600   23.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5700   -0.5900   24.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8010   -0.8720   23.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4120    0.3210   22.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450   -2.0080   23.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1160   -1.0040   22.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3820   -1.0300   23.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550   -1.5450   20.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4240   -2.0670   20.7620 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5860   -1.2180   19.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380   -0.0180   20.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2530   -0.1770   21.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.8330   20.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    1.1010   21.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740   -4.2520   21.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5570   -3.5520   20.4610 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4580   -4.2240   19.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   -4.3140   20.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110   -5.1500   21.4830 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  4  5  1  1
  6  4  1  0
  7  4  1  0
  8  1  1  0
  9  8  1  6
 10  9  1  0
 10 11  1  1
 12 10  1  0
 13 10  1  0
 14  9  1  0
 15 14  2  0
 16 14  1  0
 17 16  1  0
 18 16  1  0
 19 18  1  6
 20 17  1  6
 20 19  1  0
 21 20  1  0
 21 19  1  0
 21 22  1  6
 23 21  1  0
 18 24  1  1
 25 24  2  0
 26 24  1  0
 27 26  1  0
 27 28  1  6
 29 28  1  6
 30 29  1  0
 31 29  1  0
 32 31  1  0
 32 30  1  0
 34 33  1  1
 34 27  1  0
 36 35  2  0
 36 34  1  0
 37 36  1  0
M  END