view test-data/poses.sdf @ 1:bccf17ec9552 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 15:25:36 +0000
parents 4d9b5ea498bc
children
line wrap: on
line source

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$$$$
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$$$$
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$$$$
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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
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  7 23  1  0
  7 24  1  0
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 11 28  1  0
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 11 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
M  END
>  <EmbedRMS>  (6)
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>  <Hit>  (6)
1

>  <TETHERED ATOMS>  (6)
11,10,12,13,9,8,7,6,5,4,3,15,14

$$$$
COc1ccc(CCNS(C)(=O)=O)c(Cl)c1
     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
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   10.7949   -4.9093   26.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377   -6.1512   25.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7610   -6.0879   27.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3788    1.5872   24.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  2  0
 16  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
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 11 27  1  0
 11 28  1  0
 11 29  1  0
 16 30  1  0
M  END
>  <EmbedRMS>  (7)
0.0601537677163591

>  <Hit>  (7)
1

>  <TETHERED ATOMS>  (7)
11,10,12,13,9,8,7,6,5,4,3,16,14

$$$$
COc1ccc(CCNS(C)(=O)=O)c(Cl)c1
     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   14.8717    2.1268   23.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7958   -4.9097   26.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3788    1.5871   24.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  9 10  1  0
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  6 14  1  0
 14 15  1  0
 14 16  2  0
 16  3  1  0
  1 17  1  0
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  8 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 16 29  1  0
M  CHG  1   9  -1
M  END
>  <EmbedRMS>  (8)
0.05979090391071048

>  <Hit>  (8)
1

>  <TETHERED ATOMS>  (8)
11,10,12,13,9,8,7,6,5,4,3,16,14

$$$$
NCCNC(=O)c1ccccc1
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  CHG  1   1   1
M  END
>  <EmbedRMS>  (9)
0.016207616209657

>  <Hit>  (9)
1

>  <TETHERED ATOMS>  (9)
5,7,8,9,10,11,12

$$$$
NCCNC(=O)c1ccccc1
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    5.7941    0.2299   23.3727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.4470   22.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2543    0.3475   24.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  CHG  1   4  -1
M  END
>  <EmbedRMS>  (10)
0.015511451944884751

>  <Hit>  (10)
1

>  <TETHERED ATOMS>  (10)
5,7,8,9,10,11,12

$$$$
NCCNC(=O)c1ccccc1
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.2631   -5.6224   23.5320 N   0  0  0  0  0  4  0  0  0  0  0  0
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M  CHG  2   1   1   4  -1
M  END
>  <EmbedRMS>  (11)
0.01607866657479701

>  <Hit>  (11)
1

>  <TETHERED ATOMS>  (11)
5,7,8,9,10,11,12

$$$$
NCCNC(=O)c1ccccc1
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 12 24  1  0
M  END
>  <EmbedRMS>  (12)
0.01620257377721421

>  <Hit>  (12)
1

>  <TETHERED ATOMS>  (12)
5,7,8,9,10,11,12

$$$$
CS(=O)(=O)NCCc1ccc(C(=O)O)cc1
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0
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  9 24  1  0
 10 25  1  0
 15 26  1  0
 16 27  1  0
M  CHG  2   5  -1  14  -1
M  END
>  <EmbedRMS>  (13)
0.058548333509641205

>  <Hit>  (13)
1

>  <TETHERED ATOMS>  (13)
1,2,3,4,5,6,7,8,9,10,11,15,16

$$$$
CS(=O)(=O)NCCc1ccc(C(=O)O)cc1
     RDKit          3D

 28 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
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  2  5  1  0
  5  6  1  0
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 11 15  1  0
 15 16  2  0
 16  8  1  0
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 15 27  1  0
 16 28  1  0
M  CHG  1  14  -1
M  END
>  <EmbedRMS>  (14)
0.05891078568463065

>  <Hit>  (14)
1

>  <TETHERED ATOMS>  (14)
1,2,3,4,5,6,7,8,9,10,11,15,16

$$$$