[
  {
    "molid": "mol36176",
    "smiles": "O=C(O)CNC(=O)CCNS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNC(=O)CCNS(=O)(=O)c1ccccc1",
        "std_free_energy": -10.699807167053223,
        "relative_population": 0.9999419980138159
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CNC(=O)CC[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -0.7901703119277954,
        "relative_population": 0.17090555874234872
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])C[N-]C(=O)CCNS(=O)(=O)c1ccccc1",
        "std_free_energy": -2.368527412414551,
        "relative_population": 0.8283768770645538
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6599998474121,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]