matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-6y2g.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    9.3310    5.7940   24.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1520    5.5370   23.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750    6.5430   22.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6680    7.4230   22.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6850    6.6960   23.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    7.9150   21.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370    8.5610   23.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    4.3640   22.7300 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    3.2800   23.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500    2.0590   22.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6760    2.0510   21.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    3.2180   24.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5060    2.0300   25.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    0.9000   24.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4130    0.9230   23.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710   -0.2470   22.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3030   -1.4070   22.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -1.0090   23.3090 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6600   -0.5710   22.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -1.9330   22.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250   -0.6680   22.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930   -0.5280   23.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060   -1.1790   20.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -1.7140   20.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9250   -1.0460   19.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.4130   19.5270 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0000    1.0770   18.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6300    1.0360   17.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    1.7080   18.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.4690   19.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    0.5560   20.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700   -3.2130   20.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4860   -3.8780   21.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -3.9920   20.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -3.9070   19.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090   -4.8470   20.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -5.3560   22.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -4.9720   23.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -5.8670   23.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -5.5180   23.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -4.2760   24.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -3.3840   24.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880   -3.7250   23.6950 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
  4  5  1  1
  6  4  1  0
  7  4  1  0
  8  2  1  0
  9  8  1  0
 10  9  1  0
 11 10  2  0
 12  9  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 15 10  1  0
 16 15  1  0
 16 17  1  1
 18 17  1  6
 19 18  1  0
 20 19  1  0
 20 18  1  0
 21 16  1  0
 22 21  2  0
 23 21  1  0
 24 23  1  0
 24 25  1  6
 26 25  1  6
 27 26  1  0
 28 27  2  0
 29 27  1  0
 30 29  1  0
 31 30  1  0
 31 26  1  0
 32 24  1  0
 32 33  1  1
 34 32  1  0
 35 34  2  0
 36 34  1  0
 37 36  1  0
 38 37  1  0
 39 38  2  0
 40 39  1  0
 41 40  2  0
 42 41  1  0
 43 42  2  0
 43 38  1  0
M  END