[
  {
    "molid": "mol7721",
    "smiles": "Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(S(=O)(=O)O)cc(Br)c(O)c2n1",
        "std_free_energy": -0.3696657121181488,
        "relative_population": 0.5520878093671944
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2[nH+]1",
        "std_free_energy": -0.13209934532642365,
        "relative_population": 0.43534583655028736
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c(O)c2n1",
        "std_free_energy": -6.652032852172852,
        "relative_population": 0.7110407821320908
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc2c(S(=O)(=O)O)cc(Br)c([O-])c2n1",
        "std_free_energy": -4.508892059326172,
        "relative_population": 0.08339505325756848
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2[nH+]1",
        "std_free_energy": -5.4110612869262695,
        "relative_population": 0.2055641646103409
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])cc(Br)c([O-])c2n1",
        "std_free_energy": -4.427363395690918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]