[
  {
    "molid": "mol4498",
    "smiles": "Clc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1nc2ccccc2[nH]1",
        "std_free_energy": -6.627040386199951,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 4.669567108154297,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1nc2ccccc2[n-]1",
        "std_free_energy": -0.28811556100845337,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]