[
  {
    "molid": "mol7018",
    "smiles": "Nc1nc(O)cc(Cl)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc(O)cc(Cl)n1",
        "std_free_energy": -6.3509697914123535,
        "relative_population": 0.9989664040584644
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)cc(Cl)n1",
        "std_free_energy": 6.393118858337402,
        "relative_population": 0.20258104896805726
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(Cl)cc(O)[nH+]1",
        "std_free_energy": 6.605090618133545,
        "relative_population": 0.16388554510700235
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(O)cc(Cl)[nH+]1",
        "std_free_energy": 5.268614768981934,
        "relative_population": 0.6236841919700904
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])cc(Cl)n1",
        "std_free_energy": -3.7984397411346436,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]