[
  {
    "molid": "mol21777",
    "smiles": "O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1",
        "std_free_energy": -4.721044063568115,
        "relative_population": 0.9998453205019235
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1",
        "std_free_energy": -9.863266944885254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]