[
  {
    "molid": "mol15255",
    "smiles": "CCN(CC)S(=O)(=O)c1ccccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)S(=O)(=O)c1ccccc1C(=O)O",
        "std_free_energy": -2.479861259460449,
        "relative_population": 0.9945383714658665
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)S(=O)(=O)c1ccccc1C(=O)[O-]",
        "std_free_energy": -11.131999969482422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]