matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x11797.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.9180    1.5350   21.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170    0.4600   21.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540   -0.7340   21.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300   -0.3130   19.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    0.4430   20.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    0.8180   21.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    1.5800   20.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    1.9600   19.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.5940   18.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350    0.8220   18.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    0.2940   17.9430 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -0.3790   18.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880    0.2530   22.9640 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8500    1.3880   23.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2850    1.6060   23.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550    2.8060   22.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000    2.7590   22.7470 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4490    1.5020   22.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    0.7420   23.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160   -1.0050   23.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0790   -2.0410   23.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9910   -3.2610   23.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -1.2050   24.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -2.4150   25.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550   -3.4660   24.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0080   -4.6580   25.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060   -4.9740   26.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9070   -5.7500   25.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 10  5  1  0
 11 10  1  0
 12 11  2  0
 12  4  1  0
 13  2  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 19 15  2  0
 20 13  1  0
 21 20  2  0
 22 21  1  0
 23 20  1  0
 24 23  2  0
 25 24  1  0
 25 22  2  0
 26 25  1  0
 27 26  1  0
 28 26  1  0
M  END