matteoferla/Fragmenstein

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

Summary

Maintainability
Test Coverage

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.3460    4.8400   22.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870    5.9170   22.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8170    4.5780   23.9780 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0810    6.6920   22.4720 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2480    5.6800   22.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9030    7.4000   23.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3630    7.7250   21.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1710    4.0990   22.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    3.0570   23.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1760    3.4230   23.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5060    2.2100   24.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    4.6350   24.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560    3.8090   22.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    1.7540   22.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    1.6220   21.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4690    0.6090   23.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040    0.5640   24.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710   -0.7510   22.4200 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2900   -1.7490   23.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4750   -0.9000   24.6500 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5540   -0.8620   23.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1070    0.1850   22.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7560   -1.7070   24.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -1.3210   22.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600   -1.4180   23.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -1.7910   20.9800 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3650   -2.3390   20.9650 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4330   -1.4400   20.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820   -0.1210   20.9680 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0990    0.6970   20.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -0.4250   22.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    0.7750   21.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410   -4.5130   21.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -3.7340   20.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3280   -4.3480   19.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0360   -4.3950   20.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060   -5.0790   21.6250 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 19  1  0
 20 17  1  6
 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 30  1  0
 32 31  1  0
 34 33  1  1
 34 27  1  0
 36 35  2  0
 36 34  1  0
 37 36  1  0
M  END