[
  {
    "molid": "mol6864",
    "smiles": "Cn1c(=O)ccn1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(=O)ccn1-c1ccccc1",
        "std_free_energy": -6.2689619064331055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=[OH+])ccn1-c1ccccc1",
        "std_free_energy": 3.2384867668151855,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]