[
  {
    "molid": "mol4441",
    "smiles": "CN1CC=Cc2cc(S)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC=Cc2cc([S-])ccc21",
        "std_free_energy": -4.219115257263184,
        "relative_population": 0.20013240223933182
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1CC=Cc2cc(S)ccc21",
        "std_free_energy": -5.6045823097229,
        "relative_population": 0.7998675977606682
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC=Cc2cc(S)ccc21",
        "std_free_energy": 1.5540239810943604,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]