[
  {
    "molid": "mol3488",
    "smiles": "OC1=CC(O)C(=NCc2ccccc2)C(O)=C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC1=C[C@@H](O)C(=NCc2ccccc2)C(O)=C1",
        "std_free_energy": -5.7176642417907715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1=C[C@@H](O)C(=[NH+]Cc2ccccc2)C(O)=C1",
        "std_free_energy": -3.1205387115478516,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]