[
  {
    "molid": "mol11167",
    "smiles": "O=S(=O)(O)c1cc(Cl)c2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(Cl)c2ccc[nH+]c2c1O",
        "std_free_energy": -1.6717252731323242,
        "relative_population": 0.6623191175331137
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(Cl)c2cccnc2c1O",
        "std_free_energy": -0.994469404220581,
        "relative_population": 0.33646415538721164
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(Cl)c2cccnc2c1O",
        "std_free_energy": -10.264723777770996,
        "relative_population": 0.9952911300829002
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(Cl)c2cccnc2c1[O-]",
        "std_free_energy": -3.7318167686462402,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]