[
  {
    "molid": "mol9072",
    "smiles": "O=S(=O)(O)CC(S)CS",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])C[C@@H]([S-])C[S-]",
        "std_free_energy": -1.4371485710144043,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])C[C@@H](S)CS",
        "std_free_energy": -10.583883285522461,
        "relative_population": 0.9999148172709087
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])C[C@@H]([S-])CS",
        "std_free_energy": -2.6627283096313477,
        "relative_population": 0.44832905395692185
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])C[C@@H](S)C[S-]",
        "std_free_energy": -2.8695006370544434,
        "relative_population": 0.5513113900154821
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.94,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]