[
  {
    "molid": "mol9347",
    "smiles": "O=C(O)c1c[nH]c(=O)[nH]c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1c[nH]c(=O)[nH]c1=O",
        "std_free_energy": -2.6003434658050537,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1c[nH]c(=O)[nH]c1=O",
        "std_free_energy": -10.051352500915527,
        "relative_population": 0.993093857010668
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1c[nH]c(=O)[n-]c1=O",
        "std_free_energy": -2.748161554336548,
        "relative_population": 0.23069928710801088
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1c[n-]c(=O)[nH]c1=O",
        "std_free_energy": -3.952230453491211,
        "relative_population": 0.7690715239389688
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]