[
  {
    "molid": "mol4440",
    "smiles": "CN1CC=Cc2c(S)cccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CC=Cc2c([S-])cccc21",
        "std_free_energy": -4.875476837158203,
        "relative_population": 0.3560761556191347
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1CC=Cc2c(S)cccc21",
        "std_free_energy": -5.467912673950195,
        "relative_population": 0.6439238443808653
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC=Cc2c(S)cccc21",
        "std_free_energy": 2.1959609985351562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]