[
  {
    "molid": "mol13798",
    "smiles": "O=C(O)c1cnc2ccccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1c[nH+]c2ccccc2c1",
        "std_free_energy": -6.608586311340332,
        "relative_population": 0.6567128819406742
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1cnc2ccccc2c1",
        "std_free_energy": -5.959906578063965,
        "relative_population": 0.3432871180593258
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1c[nH+]c2ccccc2c1",
        "std_free_energy": 2.9927103519439697,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cnc2ccccc2c1",
        "std_free_energy": -11.192499160766602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6799998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.67999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]