matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-6xr3.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.4750   -3.3140   20.0370 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9970   -4.0250   21.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510   -4.8010   23.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -5.0240   24.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1670   -5.7190   25.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470   -6.1750   25.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770   -5.9500   24.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240   -5.2470   23.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3710   -1.8180   20.3550 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8760   -1.0450   19.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.3980   19.5610 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4080    0.4510   20.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.8870   19.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340    1.1690   18.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -0.7970   21.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220   -0.3950   22.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1180   -1.5050   23.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890   -1.2360   23.3210 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1710   -2.2300   24.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3870   -1.3160   22.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1460    2.0580   22.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    3.3720   23.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170    3.5280   24.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    4.9160   24.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640    5.6760   25.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600    5.7530   28.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5250    7.0530   25.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    7.6850   24.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790    6.9370   23.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210    5.5320   23.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2210   -4.0790   22.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    2.0870   18.6590 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -1.3780   20.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710    0.8500   22.9840 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770    4.5750   22.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -3.8790   19.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.0720   17.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    4.9750   26.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7910    2.0010   21.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -0.6280   22.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5020   -4.7700   21.5140 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  8  3  1  0
  9  1  1  0
  9 10  1  6
 11 10  1  6
 12 11  1  0
 13 12  1  0
 14 11  1  0
 16 15  1  0
 16 17  1  1
 18 17  1  0
 18 19  1  1
 20 18  1  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 27 25  1  0
 28 27  2  0
 29 28  1  0
 30 24  1  0
 30 29  2  0
 31  2  2  0
 31  3  1  0
 32 13  1  0
 32 14  1  0
 33  9  1  0
 33 15  1  0
 34 21  1  0
 34 16  1  0
 35 22  1  0
 35 30  1  0
  1 36  1  1
 37 14  2  0
 38 25  1  0
 38 26  1  0
 39 21  2  0
 40 15  2  0
 41  2  1  0
 41  8  1  0
M  END