[
  {
    "molid": "mol5065",
    "smiles": "C1=Nc2cccc3cccc(c23)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=Nc2cccc3cccc(c23)N1",
        "std_free_energy": -5.907892227172852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=[NH+]c2cccc3cccc(c23)N1",
        "std_free_energy": -3.849050998687744,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C1=Nc2cccc3cccc(c23)[N-]1",
        "std_free_energy": 4.547169208526611,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]