[
  {
    "molid": "mol9869",
    "smiles": "O=S(=O)(O)c1c(O)c(O)c(S(=O)(=O)O)c(Br)c1Br",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1c([O-])c([O-])c(S(=O)(=O)[O-])c(Br)c1Br",
        "std_free_energy": 2.030902624130249,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1c([O-])c(O)c(S(=O)(=O)[O-])c(Br)c1Br",
        "std_free_energy": -5.779180526733398,
        "relative_population": 0.9992444140191413
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1c(O)c(O)c(S(=O)(=O)[O-])c(Br)c1Br",
        "std_free_energy": -12.768714904785156,
        "relative_population": 0.9984284223021564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]