[
  {
    "molid": "mol9145",
    "smiles": "O=C(O)c1cc[nH]n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1cc[nH]n1",
        "std_free_energy": -4.248383522033691,
        "relative_population": 0.9977310608821306
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cc[nH]n1",
        "std_free_energy": -10.79146671295166,
        "relative_population": 0.9999995050964962
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8399999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.83999991416931,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]