[
  {
    "molid": "mol7774",
    "smiles": "[SeH]c1cccc2cccnc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[SeH]c1cccc2cccnc12",
        "std_free_energy": -6.3568878173828125,
        "relative_population": 0.9934747886706947
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[SeH]c1cccc2ccc[nH+]c12",
        "std_free_energy": 1.5274237394332886,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[Se-]c1cccc2cccnc12",
        "std_free_energy": -4.098972320556641,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]