[
  {
    "molid": "mol10374",
    "smiles": "Cc1cccc(C(O)S(=O)(=O)O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc([C@@H](O)S(=O)(=O)[O-])[nH+]1",
        "std_free_energy": -5.694386005401611,
        "relative_population": 0.7782477419993515
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cccc([C@@H](O)S(=O)(=O)O)n1",
        "std_free_energy": -4.438901901245117,
        "relative_population": 0.22175225800064854
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc([C@@H](O)S(=O)(=O)[O-])n1",
        "std_free_energy": -10.882590293884277,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cccc([C-]([O-])S(=O)(=O)O)n1",
        "std_free_energy": 5.101395606994629,
        "relative_population": 0.0972394619483863
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cccc([C-](O)S(=O)(=O)[O-])n1",
        "std_free_energy": 3.005035877227783,
        "relative_population": 0.7911885796306997
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1cccc([C@@H]([O-])S(=O)(=O)[O-])n1",
        "std_free_energy": 4.963902473449707,
        "relative_population": 0.11157195842091415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]