[
  {
    "molid": "mol34800",
    "smiles": "CC(NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -10.506293296813965,
        "relative_population": 0.9999527272103363
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -1.000885248184204,
        "relative_population": 0.35799464277882526
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -1.5843465328216553,
        "relative_population": 0.6416091429093643
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.73999977111816,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]