[
  {
    "molid": "mol12768",
    "smiles": "Oc1ccccc1-c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccccc1-c1nnn[nH]1",
        "std_free_energy": -4.558282375335693,
        "relative_population": 0.9999999901278193
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Oc1ccccc1-c1nnn[n-]1",
        "std_free_energy": -9.723508834838867,
        "relative_population": 0.9981806921533496
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3600001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]