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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rxdock commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:46:09 -0400
parents e99f861ba68a
children
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COCC(C)C(CCl)c1cccc(Br)c1
 OpenBabel03162018053D
libRbt.so/2013.1/901 2013/11/27
 15 15  0  0  0  0  0  0  0  0999 V2000
   10.1119   -3.9277    5.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   -3.0413    5.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9945   -3.7187    4.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246   -2.7535    4.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024   -3.4607    3.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075   -2.0336    5.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2468   -0.9323    5.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.0866    6.5353 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9603   -2.9922    6.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490   -3.7097    6.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -4.5984    7.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3584   -4.7793    8.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5372   -4.0453    8.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688   -4.2708   10.0891 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8278   -3.1495    7.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Name>
COCC(C)C(CCl)c1cccc(Br)c1

>  <TransFSScore>
0.000052

$$$$
COCC(C)C(CO)c1ccc(Br)cc1
 OpenBabel03162018053D
libRbt.so/2013.1/901 2013/11/27
 16 16  0  0  0  0  0  0  0  0999 V2000
    8.0891  -17.4910    5.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776  -17.2166    6.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8614  -18.1239    7.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5740  -17.7750    8.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6152  -18.0787    9.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364  -18.5267    8.5391 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7889  -20.0488    8.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0437  -20.6799    9.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327  -17.9696    7.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1839  -17.4039    8.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2110  -16.8983    7.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0973  -16.9557    6.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4814  -16.2619    4.9318 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.9696  -17.5220    5.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9423  -18.0292    6.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5383  -20.5488   10.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Name>
COCC(C)C(CO)c1ccc(Br)cc1

>  <TransFSScore>
0.000113

$$$$
COCC(C)OCCOc1ccc(Br)cc1
 OpenBabel03162018053D
libRbt.so/2013.1/901 2013/11/27
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.9406   -3.6524   26.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -3.2577   25.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -3.1793   25.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -2.7487   24.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0018   -1.3118   24.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316   -2.8817   24.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553   -4.2385   25.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -4.2980   25.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -5.6728   26.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -5.9445   26.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -5.1619   26.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387   -5.5484   27.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9457   -6.7188   28.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   -7.2299   29.5403 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -7.5103   28.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -7.1209   27.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Name>
COCC(C)OCCOc1ccc(Br)cc1

>  <TransFSScore>
0.029289

$$$$