[
  {
    "molid": "mol30880",
    "smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
        "std_free_energy": -1.5951974391937256,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O",
        "std_free_energy": -9.424556732177734,
        "relative_population": 0.9961104534543731
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O",
        "std_free_energy": -4.41221284866333,
        "relative_population": 0.49492954565625336
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc([O-])c1C2=O",
        "std_free_energy": -4.432344913482666,
        "relative_population": 0.5049944732975848
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.51,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]