[
  {
    "molid": "mol9791",
    "smiles": "CC(C)(SCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(SCC(=O)O)C(=O)O",
        "std_free_energy": -0.813969075679779,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(SCC(=O)[O-])C(=O)O",
        "std_free_energy": -8.425683975219727,
        "relative_population": 0.5173815754056645
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(SCC(=O)O)C(=O)[O-]",
        "std_free_energy": -8.35612964630127,
        "relative_population": 0.4826184245943355
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)(SCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.100505828857422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.48000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]