[
  {
    "molid": "mol11829",
    "smiles": "CCC(CC(=O)O)(CC(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC(=O)O)(CC(=O)O)c1ccccc1",
        "std_free_energy": -2.492896318435669,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(CC(=O)[O-])(CC(=O)O)c1ccccc1",
        "std_free_energy": -8.61788272857666,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCC(CC(=O)[O-])(CC(=O)[O-])c1ccccc1",
        "std_free_energy": -9.886333465576172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]