[
  {
    "molid": "mol12095",
    "smiles": "CCCCCCCCCCCCCCC(C(=O)O)S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)O",
        "std_free_energy": 0.30402228236198425,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCCCCCCCCCCC[C@@H](C(=O)O)S(=O)(=O)[O-]",
        "std_free_energy": -9.490865707397461,
        "relative_population": 0.2034157745232979
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCCCCCCCCCCC[C@@H](C(=O)[O-])S(=O)(=O)O",
        "std_free_energy": -10.85594654083252,
        "relative_population": 0.796584225476702
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCCCCCCCCCCCCC[C@@H](C(=O)[O-])S(=O)(=O)[O-]",
        "std_free_energy": -12.12666130065918,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]