matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-x10888.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
   13.9260   -1.7790   21.4810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8250   -0.6710   22.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    0.5160   22.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170    1.4060   23.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0690    1.0960   23.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4840   -0.9950   22.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -0.1050   22.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.4080   22.8990 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8970   -1.8200   22.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4100    0.1600   24.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.3120   24.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    0.2490   21.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020    1.3150   21.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.3860   21.0410 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710    0.1280   19.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.9240   20.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    1.1660   21.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.5060   19.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    1.2940   17.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650    0.5260   17.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0740   -0.0490   18.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  6  2  1  0
  7  6  2  0
  7  5  1  0
  8  7  1  0
  8  9  1  6
 10  8  1  0
 11 10  1  0
 12  8  1  0
 13 12  2  0
 14 12  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 16  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 21 15  1  0
M  END