[
  {
    "molid": "mol12904",
    "smiles": "O=C1CC(=O)CS(=O)(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CC(=O)CS(=O)(=O)C1",
        "std_free_energy": -1.0842249393463135,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[CH-]S(=O)(=O)CC(=O)C1",
        "std_free_energy": -9.409639358520508,
        "relative_population": 0.5496826373176203
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[CH-]C(=O)CS(=O)(=O)C1",
        "std_free_energy": -9.210250854492188,
        "relative_population": 0.45031736268237976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]