[
  {
    "molid": "mol10821",
    "smiles": "O=S(=O)(O)CCCNCCNCCCS(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CCC[NH2+]CC[NH2+]CCCS(=O)(=O)[O-]",
        "std_free_energy": -11.14008617401123,
        "relative_population": 0.9688734507988924
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCCNCC[NH2+]CCCS(=O)(=O)[O-]",
        "std_free_energy": -11.646598815917969,
        "relative_population": 0.9989623821862494
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCCNCCNCCCS(=O)(=O)[O-]",
        "std_free_energy": -4.963473796844482,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]