[
  {
    "molid": "mol9073",
    "smiles": "O=S(=O)(O)C(CS)CS",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])C(C[S-])C[S-]",
        "std_free_energy": 4.043381690979004,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])C(CS)CS",
        "std_free_energy": -10.948783874511719,
        "relative_population": 0.9999646989243285
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])C(C[S-])CS",
        "std_free_energy": -2.871032953262329,
        "relative_population": 0.999250175129278
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.74,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.67,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]