ALATIS outputs for bmse000095.mol
output in pdb format
output in xyz format
The InChI-1 program has generated the following warning:
"Warning (Not chiral) structure #1."
Check the structure file for possible problems. This type of warnings could become problematic if you are interested in running ANTECHAMBER.
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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