[
  {
    "molid": "mol11168",
    "smiles": "O=S(=O)(O)c1cc(Br)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(Br)c2cccnc2c1O",
        "std_free_energy": -1.8508639335632324,
        "relative_population": 0.7639143187444155
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(Br)c2ccc[nH+]c2c1O",
        "std_free_energy": -0.6721172332763672,
        "relative_population": 0.23502900553833578
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(Br)c2cccnc2c1O",
        "std_free_energy": -9.382213592529297,
        "relative_population": 0.991482983632807
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(Br)c2cccnc2c1[O-]",
        "std_free_energy": -3.5286219120025635,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.56,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]