ALATIS outputs for bmse000190.mol Standard InChI (download):
output in pdb format (download):
output in xyz format (download):
uploaded structure file (aux. option applied) (download) structure file with unique atom labels (download)
Correspondence map between input and unique labels
Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "
Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773
The input/output file formats to ALATIS are Mol V2000 and its corresponding SDF. Other acceptable input/output file formats of this website are provided by utilizingthe Open Babel
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