[
  {
    "molid": "mol17411",
    "smiles": "NC(CCCCCSc1cc(Cl)ccc1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-]",
        "std_free_energy": -10.63163948059082,
        "relative_population": 0.9997578725757642
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CCCCCSc1cc(Cl)ccc1[O-])C(=O)[O-]",
        "std_free_energy": -5.559417724609375,
        "relative_population": 0.44384541292417873
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](CCCCCSc1cc(Cl)ccc1O)C(=O)[O-]",
        "std_free_energy": -5.784071922302246,
        "relative_population": 0.5556455163553428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]