matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-7c8t.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   13.1700    6.6950   26.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2850    6.8200   24.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760    8.0360   24.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5360    9.1160   24.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4140    8.9850   26.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7370    7.7740   26.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7760    5.6300   23.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7710    5.1420   23.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8190    4.2370   23.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.9950   22.7100 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040    3.1780   23.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6460    1.8430   22.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    0.6140   23.3020 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8250   -0.6630   22.6800 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4610   -1.0450   22.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -1.7110   20.8720 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400   -2.1150   20.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3620   -3.4820   19.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -4.1040   19.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220   -1.1940   19.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    0.2100   19.5680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1890    0.2570   20.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    1.7120   20.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    1.9920   18.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    1.0680   18.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    1.0730   17.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4670   -0.8410   22.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3710   -1.7920   23.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6050   -1.4200   24.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7260   -0.9050   23.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070   -0.9620   24.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4060   -2.3640   24.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3630   -2.8730   25.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   -2.6650   25.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490    1.8110   21.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960    3.9370   23.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1180    3.0530   23.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910    5.1770   23.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    6.3830   23.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8220    7.4070   24.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    6.9780   22.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    6.1970   22.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330    3.6700   24.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  6  1  1  0
  7  2  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  6
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 17 18  1  6
 19 18  1  0
 20 17  1  0
 21 20  1  6
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 25 21  1  0
 26 25  2  0
 27 15  2  0
 14 28  1  1
 29 28  1  6
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  1  0
 34 29  1  0
 35 12  2  0
 36 11  1  0
 36 37  1  1
 38 36  1  0
 39 38  1  0
 39 40  1  1
 41 39  1  0
 42 39  1  0
 43  9  2  0
M  END