[
  {
    "molid": "mol8708",
    "smiles": "COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1[O-]",
        "std_free_energy": -2.7622618675231934,
        "relative_population": 0.2326570352442736
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(-c2ccc3ccc([O-])cc3[o+]2)ccc1O",
        "std_free_energy": -3.955630302429199,
        "relative_population": 0.7673429647557264
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(-c2ccc3ccc(O)cc3[o+]2)ccc1O",
        "std_free_energy": 1.4104957580566406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]