[
  {
    "molid": "mol20874",
    "smiles": "O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-][C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
        "std_free_energy": 11.967196464538574,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-][C@H](CNC[C@@H]([O-])[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1",
        "std_free_energy": 14.654314994812012,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.98,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]