[
  {
    "molid": "mol9416",
    "smiles": "O=C(O)CCSCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCSCC(=O)O",
        "std_free_energy": -1.1919312477111816,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCSCC(=O)O",
        "std_free_energy": -7.85111665725708,
        "relative_population": 0.25099856698895945
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CSCCC(=O)O",
        "std_free_energy": -8.94441032409668,
        "relative_population": 0.7490014330110406
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCSCC(=O)[O-]",
        "std_free_energy": -12.548364639282227,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]