[
  {
    "molid": "mol21792",
    "smiles": "COc1cc(C=CC(=O)O)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C=CC(=O)O)ccc1O",
        "std_free_energy": -4.0515241622924805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C=CC(=O)[O-])ccc1O",
        "std_free_energy": -8.85036849975586,
        "relative_population": 0.999473027704198
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1cc(C=CC(=O)[O-])ccc1[O-]",
        "std_free_energy": -0.8503316640853882,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.8600001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.39000034332275,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]