[
  {
    "molid": "mol11584",
    "smiles": "CC(SC(C(=O)O)c1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)O",
        "std_free_energy": -1.1947319507598877,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)O",
        "std_free_energy": -9.055633544921875,
        "relative_population": 0.5596214637316925
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@@H](S[C@@H](C(=O)O)c1ccccc1)C(=O)[O-]",
        "std_free_energy": -8.816007614135742,
        "relative_population": 0.44037853626830753
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](S[C@@H](C(=O)[O-])c1ccccc1)C(=O)[O-]",
        "std_free_energy": -12.196113586425781,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]