[
  {
    "molid": "mol11171",
    "smiles": "O=c1c(O)c(-c2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c(O)c(-c2ccccc2)c1=O",
        "std_free_energy": -1.143562912940979,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1c([O-])c(-c2ccccc2)c1=O",
        "std_free_energy": -10.480731010437012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.075,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]