[
  {
    "molid": "mol6424",
    "smiles": "O=C(O)c1cc(O)cc(C(=O)O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cc(O)cc(C(=O)O)[nH+]1",
        "std_free_energy": 1.6746935844421387,
        "relative_population": 0.13813634298311947
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)c1cc(O)cc(C(=O)O)n1",
        "std_free_energy": -0.15601524710655212,
        "relative_population": 0.8617369154568715
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cc(O)cc(C(=O)O)[nH+]1",
        "std_free_energy": 10.072770118713379,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(O)cc(C(=O)[O-])n1",
        "std_free_energy": -13.877723693847656,
        "relative_population": 0.9996561046294379
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])c1cc([O-])cc(C(=O)[O-])n1",
        "std_free_energy": -3.2796945571899414,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(O)cc(C(=O)O)n1",
        "std_free_energy": -8.785856246948242,
        "relative_population": 0.15527831064675868
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(O)cc(C(=O)[O-])[nH+]1",
        "std_free_energy": -10.478693962097168,
        "relative_population": 0.8439192161479617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.89999997615814,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.1800000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.85000002384186,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.88,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]