[
  {
    "molid": "mol9567",
    "smiles": "CC(C)(C(=O)O)C(=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C(=O)O)C(=O)C(=O)O",
        "std_free_energy": 0.21583089232444763,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C(=O)O)C(=O)C(=O)[O-]",
        "std_free_energy": -10.33174991607666,
        "relative_population": 0.698575505976901
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C(=O)[O-])C(=O)C(=O)O",
        "std_free_energy": -9.491226196289062,
        "relative_population": 0.301424494023099
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(C(=O)[O-])C(=O)C(=O)[O-]",
        "std_free_energy": -13.796175003051758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]