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Table S1. inline image of luciferin and its conjugate bases.

Table S2. inline image of luciferin conjugate acids.

Figure S1. Molecular structure for reference molecules.

Figure S2. HOMO and LUMO at the S0 structure of the chemical species in Fig. 3.

Figure S3. Relationship between excitation energy and the HOMO–LUMO gap at the S0 structure.

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