[
  {
    "molid": "mol3797",
    "smiles": "Cc1c([O-])c[n+](N)cc1-c1ccccc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(O)c[n+](N)cc1-c1ccccc1",
        "std_free_energy": -0.2508745789527893,
        "relative_population": 0.9964622217850007
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c(O)c[n+]([NH3+])cc1-c1ccccc1",
        "std_free_energy": 8.433000564575195,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]