matteoferla/Fragmenstein

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

Summary

Maintainability
Test Coverage

     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
    8.4040    4.0330   22.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    3.0950   23.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910    1.9480   22.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    1.9330   21.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    3.6990   22.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    2.5490   23.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.2870   23.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    3.1640   23.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    4.3110   22.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    4.5680   22.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0630    0.7700   22.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720   -0.4900   22.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9130   -0.9980   21.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0270   -1.0230   22.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8460   -1.4620   23.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3550   -1.2470   23.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0280   -1.5400   22.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540   -2.1800   24.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6840   -1.4430   20.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630   -1.9300   20.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4900   -3.3980   19.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500   -4.0520   19.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440   -1.0970   18.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.2990   19.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2800    0.1820   20.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.3260   20.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    1.7360   18.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    1.1140   18.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040    1.2620   17.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  1  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 10  5  1  0
 11  3  1  0
 12 11  1  0
 13 12  1  0
 14 13  2  0
 12 15  1  1
 16 15  1  0
 16 17  1  6
 18 16  1  0
 19 13  1  0
 20 19  1  0
 20 21  1  6
 22 21  1  0
 23 20  1  0
 24 23  1  6
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 28 24  1  0
 29 28  2  0
M  END