[
  {
    "molid": "mol12072",
    "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C1=O",
        "std_free_energy": -3.0435733795166016,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)C1=O",
        "std_free_energy": -7.527097702026367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]