[
  {
    "molid": "mol9464",
    "smiles": "O=S(=O)(O)CCSCC(S)CS",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])CCSC[C@@H]([S-])C[S-]",
        "std_free_energy": 5.323616027832031,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCSC[C@@H](S)CS",
        "std_free_energy": -10.4142427444458,
        "relative_population": 0.9998763336097647
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCSC[C@@H](S)C[S-]",
        "std_free_energy": -2.111457347869873,
        "relative_population": 0.4453682814544276
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCSC[C@@H]([S-])CS",
        "std_free_energy": -2.3301727771759033,
        "relative_population": 0.5542506204714766
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.03,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.14,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]