[
  {
    "molid": "mol15189",
    "smiles": "CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CC(=Nc2ccc(O)cc2)C=C(C)C1=O",
        "std_free_energy": -6.210237979888916,
        "relative_population": 0.9993491663479321
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CC(=Nc2ccc([O-])cc2)C=C(C)C1=O",
        "std_free_energy": -0.9173723459243774,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]