[
  {
    "molid": "mol1431",
    "smiles": "Cc1nc(C)c2cccc(O)c2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nc(C)c2cccc(O)c2n1",
        "std_free_energy": -7.327958106994629,
        "relative_population": 0.9983140576098803
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(C)c2cccc(O)c2[nH+]1",
        "std_free_energy": 0.4524053931236267,
        "relative_population": 0.5277927162907993
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(O)cccc2c(C)[nH+]1",
        "std_free_energy": 0.5637295842170715,
        "relative_population": 0.47218904891087954
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(C)c2cccc([O-])c2n1",
        "std_free_energy": -0.8527567982673645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]