[
  {
    "molid": "mol35829",
    "smiles": "CCN/C(=C/C(=O)c1cccc(S(=O)(=O)O)c1)SCCO",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCN/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCCO",
        "std_free_energy": -9.328917503356934,
        "relative_population": 0.9999997445600569
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC[N-]/C(=C/C(=O)c1cccc(S(=O)(=O)[O-])c1)SCCO",
        "std_free_energy": 2.197859525680542,
        "relative_population": 0.9962617072271225
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]