[
  {
    "molid": "mol11029",
    "smiles": "COc1ccc([Se]CC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([Se]CC(=O)O)cc1",
        "std_free_energy": -3.373185157775879,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc([Se]CC(=O)[O-])cc1",
        "std_free_energy": -10.106294631958008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.85999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]