[
  {
    "molid": "mol15594",
    "smiles": "Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc(O)cc4oc3=O)nc2c1",
        "std_free_energy": -5.798439979553223,
        "relative_population": 0.9061378130738007
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(OS(=O)(=O)O)c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1",
        "std_free_energy": -3.5310654640197754,
        "relative_population": 0.09386118077898806
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc(OS(=O)(=O)[O-])c2oc(-c3cc4ccc([O-])cc4oc3=O)nc2c1",
        "std_free_energy": -5.496549606323242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8000002,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]