matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-6xmk.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.0270    7.6270   24.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0770    6.4890   25.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    5.1270   24.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350    5.1470   23.2390 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5240    3.7580   22.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5320    1.5680   22.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580   -0.7750   22.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9890   -1.7890   23.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -1.3380   23.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2860   -2.4170   24.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1260   -0.8090   22.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620   -1.3380   22.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340   -2.3790   20.4570 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6150   -1.5490   19.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -0.2100   19.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5600    0.6810   18.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.8390   20.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.3320   20.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -3.8990   20.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9560    6.2320   23.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    7.5970   23.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5540    8.8290   25.1920 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    7.5420   25.7960 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    0.4740   23.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900   -1.8300   20.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.2510   19.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    2.6770   23.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    0.8120   17.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -4.4610   19.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -1.3230   22.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    1.5590   21.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  4  5  1  1
  7  8  1  1
  9  8  1  0
  9 10  1  6
 11  9  1  0
 12  7  1  0
 13 14  1  6
 15 14  1  6
 16 15  1  0
 18 17  1  0
 18 15  1  0
 19 13  1  0
 20  4  1  0
 21 20  1  0
 21  1  1  0
  1 22  1  1
 23  1  1  0
 24  7  1  0
 24  6  1  0
 25 13  1  0
 25 12  1  0
 26 17  1  0
 26 16  1  0
 27  6  1  0
 27  5  1  0
 28 16  1  0
 29 19  1  0
 30 12  1  0
 31  6  1  0
M  END