[
  {
    "molid": "mol31046",
    "smiles": "O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21",
        "std_free_energy": -0.7916079759597778,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S1(=O)OC(c2cc(Cl)c([O-])c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21",
        "std_free_energy": -5.961296558380127,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]