[
  {
    "molid": "mol11169",
    "smiles": "O=S(=O)(O)c1cc(I)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(I)c2ccc[nH+]c2c1O",
        "std_free_energy": -1.954382300376892,
        "relative_population": 0.4884608245402115
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(I)c2cccnc2c1O",
        "std_free_energy": -1.9986052513122559,
        "relative_population": 0.5105467568878148
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(I)c2cccnc2c1O",
        "std_free_energy": -9.457098960876465,
        "relative_population": 0.9939827937744962
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(I)c2cccnc2c1[O-]",
        "std_free_energy": -3.2472782135009766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.49,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]