[
  {
    "molid": "mol11174",
    "smiles": "O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O",
        "std_free_energy": 8.98757553100586,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(C(=O)O)c(C(=O)[O-])cc1C(=O)O",
        "std_free_energy": -10.796321868896484,
        "relative_population": 0.42108256161638713
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)[O-]",
        "std_free_energy": -9.338286399841309,
        "relative_population": 0.0979829470419349
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O",
        "std_free_energy": -10.929224014282227,
        "relative_population": 0.480934491341678
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])cc1C(=O)[O-]",
        "std_free_energy": -16.92551040649414,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)[O-]",
        "std_free_energy": -14.627998352050781,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O",
        "std_free_energy": -3.801673412322998,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.72000002861023,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.49,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.86,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.87,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.87000000476837,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]