matteoferla/Fragmenstein

View on GitHub
fragmenstein/demo/mpro_mols/Mpro-x10870.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 31 35  0  0  0  0  0  0  0  0999 V2000
   13.5210   -1.9810   24.8020 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2240   -0.1730   19.8320 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5600   -0.2980   22.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.4560   17.8610 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -0.8520   20.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350   -1.8680   23.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   -5.9050   27.3270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6260   -3.5510   27.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    0.4170   23.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.9490   18.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    0.8710   21.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -3.4500   25.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6290   21.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    2.0510   19.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7940   -1.0310   22.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380   -1.3800   23.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -6.2040   26.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8830   -4.5500   26.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4520   -2.6920   23.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   -0.4820   23.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1870   -0.9130   24.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   -5.9470   28.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -1.1140   24.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0240    0.1160   21.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.2160   18.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2870    1.2040   21.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0870    0.5430   20.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    1.7200   18.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -2.1390   25.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -3.7160   24.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -4.5460   25.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0
  6  1  1  0
  9  3  1  0
 10  4  1  0
 13 11  2  0
 14 13  1  0
 15  6  2  0
 16  3  1  0
 17  7  1  0
  7 18  1  6
 18  8  2  0
 19 16  2  0
 20  9  1  0
 20 15  1  0
 21 20  2  0
 21  1  1  0
 22 17  1  0
 22  7  1  0
 23 16  1  0
 24  5  1  0
 24  3  1  0
 25  4  2  0
 25  2  1  0
 26 24  2  0
 27 11  1  0
 27 10  2  0
 27  2  1  0
 28 14  2  0
 28 10  1  0
 29 23  2  0
 29 12  1  0
 30 19  1  0
 30 12  2  0
 31 18  1  0
 31 12  1  0
M  END