[
  {
    "molid": "mol453",
    "smiles": "O=c1[nH]cc(S)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cc(S)c(=O)[nH]1",
        "std_free_energy": -3.740457534790039,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1[nH]cc([S-])c(=O)[nH]1",
        "std_free_energy": -6.109600067138672,
        "relative_population": 0.9216638020747253
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]