matteoferla/Fragmenstein

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fragmenstein/demo/mpro_mols/Mpro-x11798.mol

Summary

Maintainability
Test Coverage

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.4320    0.9750   21.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -0.0390   21.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370   -0.9790   21.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.3120   20.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1460    0.4010   20.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    0.8190   21.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    1.6130   20.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.9610   19.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7720    1.5320   18.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    0.7410   18.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    0.2250   17.9910 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3940   18.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690   -0.3870   23.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5190    0.4140   23.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7850   -0.3720   23.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5170   -0.8250   22.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7850   -1.8400   23.2710 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3820   -1.6830   24.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900   -0.8570   25.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.5140   23.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6160   -2.7450   23.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110   -3.7970   24.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740   -1.3680   24.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650   -2.4260   25.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -3.6410   25.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -4.6730   26.2680 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560   -4.8650   27.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -4.3510   26.7780 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400   -5.6820   28.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -5.9990   29.0050 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
  5  4  1  0
  6  5  2  0
  7  6  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
 10  5  1  0
 11 10  1  0
 12 11  2  0
 12  4  1  0
 13  2  1  0
 14 13  1  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 18 17  1  0
 19 18  2  0
 19 15  1  0
 20 13  1  0
 21 20  2  0
 22 21  1  0
 23 20  1  0
 24 23  2  0
 25 24  1  0
 25 22  2  0
 26 25  1  0
 27 26  1  0
 28 27  2  0
 29 27  1  0
 30 29  1  0
M  END