[
  {
    "molid": "mol11934",
    "smiles": "CC1=C(C2C(=O)C=C(O)C(=O)C2C)C(=O)C=C(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C([C@@H]2C(=O)C=C(O)C(=O)[C@@H]2C)C(=O)C=C(O)C1=O",
        "std_free_energy": -0.6368327140808105,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C([C@@H]2C(=O)C=C([O-])C(=O)[C@@H]2C)C(=O)C=C(O)C1=O",
        "std_free_energy": -6.444460868835449,
        "relative_population": 0.4514624188458467
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=C([C@@H]2C(=O)C=C(O)C(=O)[C@@H]2C)C(=O)C=C([O-])C1=O",
        "std_free_energy": -6.639224529266357,
        "relative_population": 0.5485375811541534
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C([C@@H]2C(=O)C=C([O-])C(=O)[C@@H]2C)C(=O)C=C([O-])C1=O",
        "std_free_energy": 2.6735482215881348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]