matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-x11258.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.3870    1.0960   17.8210 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -0.0300   19.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -1.3800   18.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -2.1880   19.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.6340   19.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   -4.5080   19.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   -3.8410   21.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2660   -4.8720   21.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730    0.5290   20.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230   -0.2810   21.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -1.6400   21.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280   -2.6420   21.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400   -2.4380   23.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -1.5200   23.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2990   -1.3970   22.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3440   -0.4880   22.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5600    0.2950   23.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7410    0.1760   24.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800   -0.7210   24.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -0.8980   25.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    0.1850   26.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -0.3360   27.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000   -3.4190   18.6900 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  1  0
  5  6  1  6
  7  5  1  0
  8  7  2  0
  9  2  1  0
 10  9  2  0
 11 10  1  0
 11  4  2  0
 12 11  1  0
 12  7  1  0
 13 12  1  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 19 14  1  0
 20 19  1  0
 21 20  1  0
 22 21  1  0
  5 23  1  0
M  END