[
  {
    "molid": "mol37466",
    "smiles": "O=C(O)[C@@H]1CSC(C[C@@H](O)[C@H](O)[C@H](O)CO)N1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)[NH2+]1",
        "std_free_energy": -8.766277313232422,
        "relative_population": 0.9933805323993885
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1CS[C@@H](C[C@@H](O)[C@H](O)[C@H](O)CO)N1",
        "std_free_energy": -10.077800750732422,
        "relative_population": 0.9999995645657912
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]