view test-data/input.sdf @ 2:7255688c77f3 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:44:17 -0400
parents 7a4306d69801
children
line wrap: on
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    9.3930   -0.3170   23.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190   -0.3100   23.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4420   -1.3750   22.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9510   -1.5510   22.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4350   -1.7070   23.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9210   -0.5420   24.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050   -0.5680   24.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -0.3690   21.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    0.0670   20.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    0.6970   20.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090    1.1130   18.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.8930   17.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    0.2980   17.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6630   -0.1160   18.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  4  3  1  1
 10 11  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  9  8  1  0
  6  7  1  0
  7  8  1  0
 11 12  2  0
 11 16  1  0
 12 13  1  0
 16 15  2  0
 13 14  2  0
 14 15  1  0
M  END
$$$$

     RDKit          3D

 13 14  0  0  0  0  0  0  0  0999 V2000
   10.3170    3.0110   22.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5290    1.7710   22.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930    1.2720   21.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480    1.1080   23.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8240    1.0110   23.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350   -0.4970   23.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030   -1.1880   23.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.4540   23.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1510   -0.5360   23.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1570    0.3870   23.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4110    0.1800   22.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160   -1.2120   21.7920 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290   -1.5290   22.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  4  8  1  0
  5  6  1  0
  8  7  1  0
  8  9  1  6
  6  7  1  0
  9 10  1  0
  9 13  2  0
 10 11  2  0
 13 12  1  0
 11 12  1  0
M  END
$$$$

     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
    9.5010    5.0330   22.9960 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900    0.9820   23.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3470    5.0850   25.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3510    1.0470   23.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070    6.0420   23.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8100    2.3190   24.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4810    3.5080   23.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250    3.3780   23.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    2.1310   22.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3900   -0.7680   22.6610 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8200    5.0300   23.9710 S   0  0  2  0  0  0  0  0  0  0  0  0
 11  1  1  6
 11  3  2  0
 11  5  2  0
 11  7  1  0
  2  4  2  0
  2  9  1  0
  2 10  1  0
  4  6  1  0
  9  8  2  0
  6  7  2  0
  7  8  1  0
M  END
$$$$

     RDKit          3D

  7  7  0  0  0  0  0  0  0  0999 V2000
    3.7850    2.0230   19.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    1.1870   19.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.1020   19.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -0.7710   19.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310   -0.5440   18.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2960    0.4610   17.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    1.3160   17.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  7  6  2  0
  4  5  2  0
  5  6  1  0
M  END
$$$$

     RDKit          3D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.9560    1.4220   21.3550 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8170    0.4550   21.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -5.9270   25.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490   -0.6980   22.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640   -1.8400   22.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450   -0.5990   23.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930   -4.0990   25.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740   -1.7100   24.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5130   -2.9150   24.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1850   -2.9020   23.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9550   -5.4170   24.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -5.9220   23.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -5.7070   24.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -4.8000   26.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -4.2080   26.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  3 13  1  0
  3 14  1  0
 13 12  1  0
 14 15  1  0
  5 10  1  0
  6  8  2  0
 10  9  2  0
  8  9  1  0
  7  9  1  0
  7 11  1  0
  7 15  1  0
 11 12  1  0
M  END
$$$$

     RDKit          3D

 19 21  0  0  0  0  0  0  0  0999 V2000
   13.9130   -1.2590   23.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110   -0.9700   23.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2550   21.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6150   -1.9330   22.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9240   -0.2280   22.6330 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -1.5840   23.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830    0.2880   17.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7420    0.7360   23.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    1.4690   18.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1970    0.4050   23.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1590    0.1020   21.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -1.0090   20.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5260   -0.4030   19.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680   -0.4040   18.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    0.7470   18.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    1.8050   19.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.4630   20.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    0.7300   21.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    0.3480   20.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  4  1  0
  2 10  1  0
  4  6  1  0
 10  8  1  0
  3 11  2  0
 11  5  1  0
 11 12  1  0
  6  5  1  0
  5  8  1  0
  7 14  1  0
  7 15  1  0
 14 13  2  0
 15  9  2  0
 15 19  1  0
  9 16  1  0
 16 17  2  0
 12 13  1  0
 13 19  1  0
 19 18  2  0
 17 18  1  0
M  END
$$$$

     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.5420    0.5850   24.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.3450   24.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.3450   23.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260    0.9180   25.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600   -1.8530   20.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.9570   23.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    0.2990   24.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4250    0.8450   23.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0070    0.9620   23.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    0.3860   22.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5210   -0.8490   22.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580   -1.4190   21.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630   -1.5210   22.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5270   -0.9460   23.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    0.7280   25.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    0.2280   24.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.9270   22.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.5370   22.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  2  0
  2  8  1  0
  4  7  1  0
  8 15  1  0
  8 18  1  0
  7  9  2  0
  7 14  1  0
  5 12  3  0
 12 11  1  0
  6 16  1  0
  6 17  1  0
 16 15  1  0
 17 18  1  0
  9 10  1  0
 14 13  2  0
 10 11  2  0
 11 13  1  0
M  END
$$$$