[
  {
    "molid": "mol35087",
    "smiles": "CSCCC(NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSCC[C@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -10.331621170043945,
        "relative_population": 0.9999375942767071
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CSCC[C@H](NC(=O)C[N-]S(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": 0.06857230514287949,
        "relative_population": 0.49867157266878076
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CSCC[C@H]([N-]C(=O)CNS(=O)(=O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": 0.07769706845283508,
        "relative_population": 0.494142009622191
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]