matteoferla/Fragmenstein

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

Summary

Maintainability
Test Coverage

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.3570    4.3130   23.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0290    5.3760   22.7310 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7670    3.9090   24.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2650    6.0100   23.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2540    4.9430   23.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9120    6.7920   22.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    6.9780   24.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360    3.7720   22.8800 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    2.7110   23.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9680    2.9420   23.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3540    1.6310   24.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    3.3810   22.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    4.0750   24.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    1.4540   22.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    1.3870   21.5590 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650    0.2790   23.2840 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7770    0.2090   24.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6120   -1.1310   22.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5530   -1.7140   23.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8280   -0.9160   24.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9920   -1.3320   23.6540 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5480   -0.1140   22.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8800   -2.5350   24.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940   -1.7070   22.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250   -1.7700   23.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880   -2.1230   21.2250 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3380   -2.6840   21.0690 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4280   -1.7620   20.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -0.4710   21.0850 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2990   -0.6980   22.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.4190   20.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    0.4860   21.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970   -4.7860   21.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -4.0650   20.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3130   -4.6280   19.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   -4.7590   20.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970   -5.5560   21.5960 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