[
  {
    "molid": "mol20368",
    "smiles": "C[C@H](c1ccccc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](c1ccccc1)N(CC(=O)O)S(=O)(=O)c1ccc(OC(F)F)cc1",
        "std_free_energy": -2.7740933895111084,
        "relative_population": 0.9914099593737167
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](c1ccccc1)N(CC(=O)[O-])S(=O)(=O)c1ccc(OC(F)F)cc1",
        "std_free_energy": -10.804815292358398,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]