[
  {
    "molid": "mol9645",
    "smiles": "O=C(O)c1ncccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1ncccc1O",
        "std_free_energy": -4.621272563934326,
        "relative_population": 0.1841164398511948
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])c1[nH+]cccc1O",
        "std_free_energy": -6.109892845153809,
        "relative_population": 0.8158158569188803
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1ncccc1O",
        "std_free_energy": -11.072169303894043,
        "relative_population": 0.998270517773719
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ncccc1[O-]",
        "std_free_energy": -0.8244017362594604,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.32000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.76,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0200004577637,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]