[
  {
    "molid": "mol37587",
    "smiles": "O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O)N1",
    "microspecies": [
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])[NH2+]1",
        "std_free_energy": -12.342193603515625,
        "relative_population": 0.9186250612785085
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=C([O-])[C@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-])N1",
        "std_free_energy": -11.758696556091309,
        "relative_population": 0.9999977763247329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.67000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]