[
  {
    "molid": "mol10429",
    "smiles": "COC(=O)c1cc(O)c(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cc(O)c(O)c(O)c1",
        "std_free_energy": -5.264082908630371,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "COC(=O)c1cc([O-])c([O-])c([O-])c1",
        "std_free_energy": 9.588830947875977,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1cc([O-])c(O)c(O)c1",
        "std_free_energy": -1.9665427207946777,
        "relative_population": 0.30282655959982147
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1cc(O)c([O-])c(O)c1",
        "std_free_energy": -2.8004167079925537,
        "relative_population": 0.6971734404001786
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)c1cc([O-])c([O-])c(O)c1",
        "std_free_energy": 7.4270853996276855,
        "relative_population": 0.6555786321325658
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COC(=O)c1cc([O-])c(O)c([O-])c1",
        "std_free_energy": 8.070737838745117,
        "relative_population": 0.34442136786743416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.865,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]