[
  {
    "molid": "mol4561",
    "smiles": "Nc1cc2ccc(Cl)cc2nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc2ccc(Cl)cc2nn1",
        "std_free_energy": -7.246730327606201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc2ccc(Cl)cc2nn1",
        "std_free_energy": 1.6449130773544312,
        "relative_population": 0.2001273299713741
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc2ccc(Cl)cc2n[nH+]1",
        "std_free_energy": 1.210933804512024,
        "relative_population": 0.3088738949593469
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc2ccc(Cl)cc2[nH+]n1",
        "std_free_energy": 0.7474252581596375,
        "relative_population": 0.49099877506927897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]