[
  {
    "molid": "mol7017",
    "smiles": "Nc1ncc(Cl)c(O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ncc(Cl)c(O)n1",
        "std_free_energy": -6.849042892456055,
        "relative_population": 0.9997096653666703
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Cl)c(O)n1",
        "std_free_energy": 3.810659170150757,
        "relative_population": 0.39605016380959807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)c(Cl)c[nH+]1",
        "std_free_energy": 3.936471700668335,
        "relative_population": 0.34922916816053495
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(Cl)c(O)[nH+]1",
        "std_free_energy": 4.2533111572265625,
        "relative_population": 0.25439518195812466
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc(Cl)c([O-])n1",
        "std_free_energy": -2.9167022705078125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]