[
  {
    "molid": "mol22526",
    "smiles": "C/C(=C\\C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=C\\C(=O)O)C(=O)O",
        "std_free_energy": -0.05648203194141388,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=C\\C(=O)O)C(=O)[O-]",
        "std_free_energy": -8.982492446899414,
        "relative_population": 0.49856543934593145
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=C\\C(=O)[O-])C(=O)O",
        "std_free_energy": -8.98823070526123,
        "relative_population": 0.5014345606540686
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=C\\C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.575305938720703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.08999991416931,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.73000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]