[
  {
    "molid": "mol9346",
    "smiles": "O=C(O)c1cc(=O)[nH]c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(=O)[nH]c(=O)[nH]1",
        "std_free_energy": -0.19563554227352142,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(=O)[n-]c(=O)[n-]1",
        "std_free_energy": 2.814873695373535,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(=O)[nH]c(=O)[nH]1",
        "std_free_energy": -10.691890716552734,
        "relative_population": 0.9944937957252249
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(=O)[nH]c(=O)[n-]1",
        "std_free_energy": -5.467200756072998,
        "relative_population": 0.9453380832466558
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(=O)[n-]c(=O)[nH]1",
        "std_free_energy": -2.615112543106079,
        "relative_population": 0.0545683699855494
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]