[
  {
    "molid": "mol9417",
    "smiles": "CC(SCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](SCC(=O)O)C(=O)O",
        "std_free_energy": -0.8253849148750305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](SCC(=O)O)C(=O)[O-]",
        "std_free_energy": -8.435688972473145,
        "relative_population": 0.5310056020389594
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](SCC(=O)[O-])C(=O)O",
        "std_free_energy": -8.311507225036621,
        "relative_population": 0.4689943979610406
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](SCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.467494010925293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.44999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]