[
  {
    "molid": "mol10460",
    "smiles": "O=C(O)CCC(CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCC(CCC(=O)O)C(=O)O",
        "std_free_energy": -1.0943994522094727,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])CCC(CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.624481201171875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CCC(CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -6.946283340454102,
        "relative_population": 0.5987379761306832
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCC(CCC(=O)O)C(=O)O",
        "std_free_energy": -6.546073913574219,
        "relative_population": 0.40126202386931686
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCC(CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -10.415660858154297,
        "relative_population": 0.6044123760535384
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CCC(CCC(=O)[O-])C(=O)O",
        "std_free_energy": -9.991776466369629,
        "relative_population": 0.3955876239464616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.63,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]