[
  {
    "molid": "mol9920",
    "smiles": "O=C(NCCS(=O)(=O)O)C(=S)NCCS(=O)(=O)O",
    "microspecies": [
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C(NCCS(=O)(=O)[O-])C(=S)[N-]CCS(=O)(=O)[O-]",
        "std_free_energy": -0.7673484086990356,
        "relative_population": 0.8838163728853732
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([N-]CCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]",
        "std_free_energy": 1.3899433612823486,
        "relative_population": 0.10220264398181393
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(NCCS(=O)(=O)[O-])C(=S)NCCS(=O)(=O)[O-]",
        "std_free_energy": -12.034643173217773,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.97,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.9700002670288,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]