[
  {
    "molid": "mol11352",
    "smiles": "O=C(O)CSC(C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CS[C@@H](C(=O)O)c1ccccc1",
        "std_free_energy": -1.1185369491577148,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)CS[C@@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -8.837311744689941,
        "relative_population": 0.5907181052051035
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CS[C@@H](C(=O)O)c1ccccc1",
        "std_free_energy": -8.470376968383789,
        "relative_population": 0.4092818947948966
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CS[C@@H](C(=O)[O-])c1ccccc1",
        "std_free_energy": -12.425284385681152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]