[
  {
    "molid": "mol9708",
    "smiles": "O=S(=O)(O)c1cc(O)c(O)c(O)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c([O-])c([O-])c1",
        "std_free_energy": 6.927732467651367,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c([O-])c(O)c1",
        "std_free_energy": 4.942246437072754,
        "relative_population": 0.578568845719148
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(O)c([O-])c1",
        "std_free_energy": 5.661592483520508,
        "relative_population": 0.28180391731038495
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=S(=O)(O)c1cc([O-])c([O-])c([O-])c1",
        "std_free_energy": 6.363827705383301,
        "relative_population": 0.13962723697046708
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(O)c(O)c(O)c1",
        "std_free_energy": -7.266460418701172,
        "relative_population": 0.9955772228985029
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc([O-])c(O)c(O)c1",
        "std_free_energy": -2.907057523727417,
        "relative_population": 0.3721583144423671
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)c([O-])c(O)c1",
        "std_free_energy": -3.4298484325408936,
        "relative_population": 0.6277300698658942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.3,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]