[
  {
    "molid": "mol9959",
    "smiles": "O=C(O)c1cc(O)cc(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(O)cc(O)c1",
        "std_free_energy": -3.308131456375122,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc([O-])cc([O-])c1",
        "std_free_energy": 6.785556793212891,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(O)cc(O)c1",
        "std_free_energy": -9.71999454498291,
        "relative_population": 0.9996919565592844
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc([O-])cc(O)c1",
        "std_free_energy": -3.4370996952056885,
        "relative_population": 0.9999606162069273
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.039,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 4.03999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]