[
  {
    "molid": "mol7231",
    "smiles": "Cc1c(O)ncnc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(O)ncnc1Cl",
        "std_free_energy": -6.590517044067383,
        "relative_population": 0.9999951773711256
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(Cl)nc[nH+]c1O",
        "std_free_energy": 7.615577220916748,
        "relative_population": 0.44880901747724894
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(O)nc[nH+]c1Cl",
        "std_free_energy": 7.410093307495117,
        "relative_population": 0.551190982522751
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c([O-])ncnc1Cl",
        "std_free_energy": -4.55251407623291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.11000001430511,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]