matteoferla/Fragmenstein

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fragmenstein/demo/test_mols/5SB7_mergers.sdf

Summary

Maintainability
Test Coverage
F04
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   21.3330   39.1130   11.9530 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8900   39.1290   14.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4780   39.6640   12.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3310   39.3320   12.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7020   41.1110    3.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4920   39.2420   10.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8370   40.3830    5.6930 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3750   40.1670    9.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4800   40.2500    8.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7160   39.4190    7.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8370   38.4950    8.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7250   38.4080    9.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8570   39.5210    6.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1590   38.8690    5.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8360   40.3530    4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6540   39.2760    3.6750 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8140   40.9490    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1440   41.7520    3.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0670   40.8670    8.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3180   37.9290    7.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1400   37.7970   10.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5560   38.8790   12.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1080   39.6740   14.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6730   38.1940   14.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6080   39.3880   14.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8880   40.7260   10.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4720   38.2550    5.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  2  4  1  0
  3  4  2  0
  1  6  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 12  1  0
 11 12  2  0
  7 13  1  0
 10 13  1  0
 13 14  2  0
  5 15  1  0
  7 15  2  0
 14 16  1  0
 15 16  1  0
  5 17  1  0
  5 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  2 25  1  0
  8 26  1  0
 14 27  1  0
M  END
$$$$
F36
     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
   18.4770   38.8900    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4460   38.0840    3.6750 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7570   40.0630    3.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7850   38.4080    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9620   38.5610    5.4560 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3040   40.9610    9.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4550   38.1320    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0940   38.8000    8.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7930   38.3890    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5330   38.8290    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8550   39.1020    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4120   38.9810    4.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9720   39.3830    6.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2850   38.7830    7.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960   37.6540    8.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4560   38.0250    9.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4560   39.5570    9.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6920   39.8870    9.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0560   37.4920    4.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4570   38.9310    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3160   39.4220   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6320   40.2840    6.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7860   39.4110    5.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5750   37.5760    7.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7040   36.8370    8.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0180   39.0720   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5480   37.6850    9.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9300   37.6760   10.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5200   39.8890   10.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6640   39.9030    9.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8670   38.2680    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9950   37.7750    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9920   39.2990    7.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5840   37.8680    7.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7190   37.8130    5.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  4  7  1  0
  2  9  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
 10 11  2  0
  2 12  1  0
  3 12  2  0
  5 12  1  0
  5 13  1  0
  8 14  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
  6 18  2  0
  8 18  1  0
 17 18  1  0
  2 19  1  0
 10 20  1  0
 11 21  1  0
 13 22  1  0
 13 23  1  0
 15 24  1  0
 15 25  1  0
  1 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
  4 31  1  0
  7 32  1  0
 14 33  1  0
 14 34  1  0
  5 35  1  0
M  END
$$$$
F41
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   17.4320   34.4650    3.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9540   36.2420    2.2150 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1360   37.2160    4.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7010   36.0240    3.8120 S   0  0  1  0  0  0  0  0  0  0  0  0
   17.9380   35.8560    4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3080   34.7830    4.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7510   37.4710    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2220   37.6300    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0230   38.8320   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3710   39.8740    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9030   39.7410    1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980   38.5550    2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6370   38.4300    3.3920 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4710   34.4370    3.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   33.8300    4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6560   34.2350    2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900   36.5050    3.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7430   36.0800    4.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2310   35.5640    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6710   36.9260   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3390   38.9350   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2440   40.6860   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4550   40.4500    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  1
  3  4  2  0
  1  5  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 12  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  2 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
M  END
$$$$
bold4
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   20.7300   38.3790    9.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3650   39.0960   11.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4170   39.7030   12.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9820   40.0480    3.6860 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8240   38.4300    8.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0280   38.4210    5.3800 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7010   39.3030    7.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3210   37.8520    3.2440 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4850   40.1410    8.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3930   40.0920    9.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5160   39.2090   10.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   39.3430   12.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8450   39.1230   14.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   39.3140    6.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3360   40.2690    5.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0680   38.6640    4.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0010   38.2650    1.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160   37.6040    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3440   37.9650   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4600   38.9850   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8500   39.6440    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1190   39.2850    1.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  5  7  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
 10 11  2  0
  2 12  1  0
  3 12  2  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  4 15  1  0
 14 15  2  0
  4 16  1  0
  6 16  2  0
  8 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 22  1  0
 21 22  2  0
M  END
$$$$
bold10
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.6800   38.5160    9.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3990   39.2220   11.8320 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5680   39.7170   12.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8800   40.1540    3.6140 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7530   38.5520    8.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9270   38.5290    5.3720 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6780   39.3860    7.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1050   38.0300    3.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5280   40.1900    8.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4590   40.1600    9.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   39.3160   10.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4100   39.4230   12.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9660   39.2510   14.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7430   39.4210    6.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3260   40.3400    5.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9440   38.7680    4.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0050   38.2560    1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1240   39.2420    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0120   39.4750   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   38.7160   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6700   37.7320   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7800   37.5040    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6910   38.9370   -2.2750 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  5  7  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
 10 11  2  0
  2 12  1  0
  3 12  2  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  4 15  1  0
 14 15  2  0
  4 16  1  0
  6 16  2  0
  8 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 22  1  0
 21 22  2  0
 20 23  1  0
M  END
$$$$
bold9
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.6510   38.5330    9.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3360   39.2020   11.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4880   39.6910   12.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7880   40.3180    3.5610 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7580   38.5880    8.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0320   38.5520    5.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7160   39.4100    7.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1910   38.0240    3.0960 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5630   40.1860    8.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4620   40.1370    9.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5040   39.3070   10.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   39.3910   12.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8120   39.2020   14.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8110   39.4660    6.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2400   40.4860    5.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9440   38.8670    3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5960   38.3410    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2250   38.1320    1.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6540   38.4270    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4480   38.9240   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8080   39.1160   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4100   38.8330    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5630   39.5930   -1.4170 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  5  7  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
 10 11  2  0
  2 12  1  0
  3 12  2  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  4 15  1  0
 14 15  2  0
  4 16  1  0
  6 16  2  0
  8 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 22  1  0
 21 22  2  0
 21 23  1  0
M  END
$$$$
bold8
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   20.7050   38.3490    9.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3110   39.1930   11.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5080   39.5490   12.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9130   39.9650    3.7030 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990   38.3540    8.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9130   38.3720    5.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6570   39.2520    7.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0840   37.8960    3.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4130   40.1540    8.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3210   40.1570    9.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4640   39.2500   10.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3300   39.3440   12.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8650   39.2340   14.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7510   39.2540    6.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3290   40.1740    5.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9410   38.6050    4.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9720   38.1880    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3780   39.3820    1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2800   39.6570    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7660   38.7530   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3610   37.5580   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4570   37.2910    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0210   36.1450    1.2800 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  5  7  1  0
  7  9  2  0
  9 10  1  0
  1 11  1  0
  2 11  1  0
 10 11  2  0
  2 12  1  0
  3 12  2  0
 12 13  1  0
  6 14  1  0
  7 14  1  0
  4 15  1  0
 14 15  2  0
  4 16  1  0
  6 16  2  0
  8 16  1  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 22  1  0
 21 22  2  0
 22 23  1  0
M  END
$$$$
bold18
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   19.7890   38.1540    3.1730 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2780   39.1930   11.8180 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2890   38.7210   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4200   38.5730    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6780   38.3040    1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470   39.0130   -0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7090   38.8310    4.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370   40.2870    5.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5750   38.4650    9.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2950   40.1680    9.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3090   39.3520   12.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7970   38.1790    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5350   39.3770    7.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6420   38.5110    8.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4020   39.2930   10.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3560   40.2090    8.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8770   39.1870   14.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6500   38.3260   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4010   38.5970   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5900   39.4190    6.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8010   38.3100   -1.9260 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9740   38.6410    0.1070 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8480   40.3470   -1.0450 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6860   38.6060    5.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4740   39.6090   12.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8030   40.0910    3.5920 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  1  5  1  0
  4  5  1  0
  3  6  1  0
  1  7  1  0
  2 11  1  0
  5 12  2  0
  9 14  2  0
 13 14  1  0
  2 15  1  0
  9 15  1  0
 10 15  2  0
 10 16  1  0
 13 16  2  0
 11 17  1  0
 12 18  1  0
  3 19  1  0
 18 19  2  0
  8 20  2  0
 13 20  1  0
  6 21  1  6
  6 22  1  0
  6 23  1  0
  7 24  2  0
 20 24  1  0
 11 25  2  0
  7 26  1  0
  8 26  1  0
M  END
$$$$