[
  {
    "molid": "mol12083",
    "smiles": "O=C(O)C(SC(C(=O)O)c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1",
        "std_free_energy": -1.1782746315002441,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](S[C@@H](C(=O)O)c1ccccc1)c1ccccc1",
        "std_free_energy": -8.95469856262207,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](S[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1",
        "std_free_energy": -12.044146537780762,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]