[
  {
    "molid": "mol9198",
    "smiles": "O=C(O)C(S)C(S)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)[C@H](S)[C@@H](S)C(=O)O",
        "std_free_energy": 0.6049216985702515,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](S)[C@@H](S)C(=O)[O-]",
        "std_free_energy": -12.713032722473145,
        "relative_population": 0.9996476732701145
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)[O-]",
        "std_free_energy": -4.353795528411865,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([O-])[C@H]([S-])[C@@H]([S-])C(=O)O",
        "std_free_energy": -4.165937423706055,
        "relative_population": 0.30958684480057275
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])[C@H]([S-])[C@@H](S)C(=O)[O-]",
        "std_free_energy": -4.967988967895508,
        "relative_population": 0.6904131551994273
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](S)[C@@H](S)C(=O)O",
        "std_free_energy": -7.661606311798096,
        "relative_population": 0.9939970216563986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.89,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.79,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.7299995422363,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]