[
  {
    "molid": "mol9467",
    "smiles": "O=S(=O)(O)CCS(=O)(=O)CC(S)CS",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])CCS(=O)(=O)C[C@H]([S-])C[S-]",
        "std_free_energy": -2.2385973930358887,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCS(=O)(=O)C[C@H](S)CS",
        "std_free_energy": -10.624246597290039,
        "relative_population": 0.9999378414367006
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCS(=O)(=O)C[C@H](S)C[S-]",
        "std_free_energy": -2.682389736175537,
        "relative_population": 0.39281975892743554
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCS(=O)(=O)C[C@H]([S-])CS",
        "std_free_energy": -3.1170120239257812,
        "relative_population": 0.6066628291063395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.85,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]