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If the energies are provided in the SDF file the theoretical NOESY and J values can be calculated from the Boltzmann distribution. To activate this option the name of the SDF filed should be included.

If the field name is not known the SDF file can be opened with a text editor (e.g. Notepad, etc.) and the field name can be found at the end of each coordinate section corresponding to a conformation.

Please check the SDF format details for more information.


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