matteoferla/Fragmenstein

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

Summary

Maintainability
Test Coverage

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.3500    4.8360   23.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    5.7880   22.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6830    4.6160   24.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1260    6.5730   22.7300 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3100    5.6310   22.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900    7.5160   21.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9050    7.3740   24.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    4.1430   22.5830 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7010    3.0670   23.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2080    3.3930   23.5780 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5410    2.1960   24.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    3.7170   22.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260    4.6040   24.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.7800   22.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7010    1.7800   21.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3390    0.6760   23.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660    0.5180   24.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4100   -0.5740   22.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3810   -1.4470   23.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5580   -0.7810   24.5300 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7480   -0.9740   23.6200 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3930    0.2500   22.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530   -2.0730   23.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220   -1.2270   22.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160   -1.3350   23.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620   -1.6640   21.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880   -2.3100   20.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7160   -1.5860   19.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.0790   19.7730 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5410    0.4160   20.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    0.6700   18.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    0.9130   19.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690   -4.2240   21.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420   -3.7880   20.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4620   -4.4480   19.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650   -4.5930   20.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3060   -5.4740   21.5380 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