view test-data/pyrimethamine.mol @ 0:ce27129127e0 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:26:16 -0400
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1-pyrimethamine
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.8357    0.2028    0.4209 N   0  0  0  0  0  0
   -2.8255   -1.1104    0.1969 C   0  0  0  0  0  0
   -1.7271   -1.8218   -0.0537 N   0  0  0  0  0  0
   -0.5417   -1.1654   -0.0884 C   0  0  0  0  0  0
   -0.4439    0.2086    0.1358 C   0  0  0  0  0  0
   -1.6550    0.8467    0.4052 C   0  0  0  0  0  0
    0.8362    0.9302    0.0951 C   0  0  0  0  0  0
    1.6327    1.0444    1.2466 C   0  0  0  0  0  0
    2.8536    1.7244    1.2069 C   0  0  0  0  0  0
    3.2885    2.2979    0.0146 C   0  0  0  0  0  0
    2.5126    2.1980   -1.1375 C   0  0  0  0  0  0
    1.2918    1.5178   -1.0966 C   0  0  0  0  0  0
   -4.0141   -1.7715    0.2232 N   0  0  0  0  0  0
   -1.7348    2.2137    0.6034 N   0  0  0  0  0  0
    4.7918    3.1344   -0.0351 Cl  0  0  0  0  0  0
    0.4261   -3.4744   -0.6318 C   0  0  0  0  0  0
    0.6932   -1.9936   -0.3864 C   0  0  0  0  0  0
    1.3065    0.6014    2.1872 H   0  0  0  0  0  0
    3.4548    1.8000    2.1100 H   0  0  0  0  0  0
    2.8462    2.6451   -2.0710 H   0  0  0  0  0  0
    0.6948    1.4500   -2.0056 H   0  0  0  0  0  0
   -4.0348   -2.7663    0.0556 H   0  0  0  0  0  0
   -4.8657   -1.2631    0.4089 H   0  0  0  0  0  0
   -0.9674    2.6820    1.0738 H   0  0  0  0  0  0
   -2.6605    2.5780    0.8038 H   0  0  0  0  0  0
    1.3655   -3.9964   -0.8406 H   0  0  0  0  0  0
   -0.2391   -3.6219   -1.4893 H   0  0  0  0  0  0
   -0.0337   -3.9462    0.2432 H   0  0  0  0  0  0
    1.3880   -1.9081    0.4572 H   0  0  0  0  0  0
    1.1868   -1.5858   -1.2763 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
M  END