[
  {
    "molid": "mol11933",
    "smiles": "CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O",
        "std_free_energy": 0.1227157711982727,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C([O-])C1=O",
        "std_free_energy": -7.701658725738525,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=CC(=O)C(C2=C([O-])C(=O)C(C)=CC2=O)=C([O-])C1=O",
        "std_free_energy": -3.624326705932617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.01999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]