[
  {
    "molid": "mol10124",
    "smiles": "O=C(O)c1cccc(S(=O)O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1cccc([S@@](=O)[O-])c1",
        "std_free_energy": -7.934190273284912,
        "relative_population": 0.5597835095477599
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1cccc([S@@](=O)O)c1",
        "std_free_energy": -7.693906784057617,
        "relative_population": 0.44021649045224004
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1cccc([S@@](=O)[O-])c1",
        "std_free_energy": -13.407370567321777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]