matteoferla/Fragmenstein

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

Summary

Maintainability
Test Coverage

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.4700    4.8450   23.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    5.7230   22.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7050    4.7070   24.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3220    6.5050   22.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1040    7.2380   23.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610    7.5190   21.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4790    5.5110   22.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5130    4.1230   22.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740    3.0750   23.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3290    3.4870   23.4560 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5150    3.8520   22.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    4.7150   24.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520    2.3150   24.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130    1.7880   22.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570    1.7020   21.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    0.7220   22.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8530    0.6230   24.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4870   -0.5270   22.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3720   -1.4040   23.0760 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5550   -0.7080   24.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7420   -0.9230   23.4840 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7560   -1.9500   23.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    0.2480   22.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040   -1.1360   22.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040   -1.4040   23.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   -1.3710   20.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -1.9760   20.6620 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4910   -1.0450   19.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.2110   20.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7960    0.9750   20.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    0.0350   21.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650    1.2020   21.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480   -4.0710   21.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -3.4430   20.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4570   -4.2980   19.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -4.2550   20.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   -5.0370   21.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  4  5  1  1
  6  4  1  0
  7  4  1  0
  8  1  1  0
  9  8  1  6
 10  9  1  0
 10 11  1  6
 12 10  1  0
 13 10  1  0
 14  9  1  0
 15 14  2  0
 16 14  1  0
 17 16  1  0
 18 16  1  0
 19 18  1  6
 20 17  1  6
 20 19  1  0
 21 20  1  0
 21 19  1  0
 21 22  1  1
 23 21  1  0
 18 24  1  1
 25 24  2  0
 26 24  1  0
 27 26  1  0
 27 28  1  6
 29 28  1  6
 30 29  1  0
 31 29  1  0
 32 30  1  0
 32 31  1  0
 34 33  1  1
 34 27  1  0
 36 35  2  0
 36 34  1  0
 37 36  1  0
M  END