[
  {
    "molid": "mol10834",
    "smiles": "O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)c1cc(C(=O)O)c(O)c(C(=O)O)c1",
        "std_free_energy": 4.88130521774292,
        "relative_population": 1.0
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1",
        "std_free_energy": -15.339204788208008,
        "relative_population": 0.9998795295540406
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)O)c1",
        "std_free_energy": -5.485699653625488,
        "relative_population": 0.7022128608208876
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(C(=O)O)c(O)c(C(=O)O)c1",
        "std_free_energy": -4.5208916664123535,
        "relative_population": 0.2675826769767537
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])c1cc(C(=O)[O-])c(O)c(C(=O)O)c1",
        "std_free_energy": -10.917540550231934,
        "relative_population": 0.46901447173913086
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C(O)c1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1",
        "std_free_energy": -11.031115531921387,
        "relative_population": 0.5254256028377007
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.88,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.93,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.9300000667572,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.88000011444092,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]