[
  {
    "molid": "mol4538",
    "smiles": "C(#Cc1nc2ccccc2[nH]1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(#Cc1nc2ccccc2[nH]1)c1ccccc1",
        "std_free_energy": -6.767942428588867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(#Cc1[nH]c2ccccc2[nH+]1)c1ccccc1",
        "std_free_energy": -1.0836498737335205,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C(#Cc1nc2ccccc2[n-]1)c1ccccc1",
        "std_free_energy": 3.8527281284332275,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]