[
  {
    "molid": "mol6853",
    "smiles": "Cc1c(I)c(=O)n(-c2ccccc2)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(I)c(=O)n(-c2ccccc2)n1C",
        "std_free_energy": -6.902561187744141,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(I)c(=[OH+])n(-c2ccccc2)n1C",
        "std_free_energy": 8.312631607055664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]