ALATIS outputs for bmse000645.mol
output in pdb format
output in xyz format
The input file contains a 2D structure.
We did not consider the sterochemistry of the compound and protons at prochiral centers have not been analyzed!
uploaded structure file (aux. option applied)
structure file with unique atom labels
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,
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