[
  {
    "molid": "mol9581",
    "smiles": "CC(CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CCC(=O)O)C(=O)O",
        "std_free_energy": -2.4896726608276367,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -8.053803443908691,
        "relative_population": 0.4310604382730067
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](CCC(=O)[O-])C(=O)O",
        "std_free_energy": -8.331329345703125,
        "relative_population": 0.5689395617269932
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.601024627685547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.1100001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]