[
  {
    "molid": "mol17409",
    "smiles": "NC(CCCCCS(=O)(=O)c1ccccc1O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-]",
        "std_free_energy": -10.472139358520508,
        "relative_population": 0.9997947341925736
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CCCCCS(=O)(=O)c1ccccc1[O-])C(=O)[O-]",
        "std_free_energy": -6.74681282043457,
        "relative_population": 0.5814433348844937
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](CCCCCS(=O)(=O)c1ccccc1O)C(=O)[O-]",
        "std_free_energy": -6.417290687561035,
        "relative_population": 0.418213215698555
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]