matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x11743.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2790    5.5760   24.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560    4.2940   24.0870 S   0  0  1  0  0  0  0  0  0  0  0  0
    9.8600    3.9230   25.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.2410   22.7890 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7600    3.0940   23.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    1.6990   23.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090    0.9490   23.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5240   -0.3360   22.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -1.2440   22.1690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2720   -0.9020   22.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3220    1.1190   23.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1540   -0.1700   22.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7700   -0.7170   22.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2000   -0.0770   21.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    0.8530   20.9000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -0.5720   21.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.0140   19.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.7870   20.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910    0.9920   21.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -0.1550   18.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450    0.4560   17.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    1.2140   17.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    1.4010   18.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  2  4  1  6
  5  2  1  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  9  8  1  0
 10  8  2  0
 11  6  1  0
 12 11  2  0
 12 10  1  0
 13 12  1  0
 14 13  1  0
 15 14  2  0
 16 14  1  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 17  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 23 18  1  0
M  END