[
  {
    "molid": "mol9569",
    "smiles": "O=C(O)CC(CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CC(CC(=O)O)C(=O)O",
        "std_free_energy": 0.6460139751434326,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CC(CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.689432144165039,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CC(CC(=O)O)C(=O)[O-]",
        "std_free_energy": -6.856856346130371,
        "relative_population": 0.5750100288711438
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CC(CC(=O)O)C(=O)O",
        "std_free_energy": -6.554534435272217,
        "relative_population": 0.4249899711288562
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC(CC(=O)O)C(=O)[O-]",
        "std_free_energy": -11.216187477111816,
        "relative_population": 0.5561013261637793
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CC(CC(=O)[O-])C(=O)O",
        "std_free_energy": -10.990833282470703,
        "relative_population": 0.4438986738362208
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.89,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.87,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.38,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]