pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.18	Settimo	0	-1	[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol21	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
3.2	Settimo	1	0	[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	[NH3+][C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	mol21	NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O