[
  {
    "molid": "mol4439",
    "smiles": "CN1CC(S)=Cc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC(S)=Cc2ccccc21",
        "std_free_energy": -5.791637420654297,
        "relative_population": 0.6362028114269265
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+]1CC([S-])=Cc2ccccc21",
        "std_free_energy": -5.2327165603637695,
        "relative_population": 0.36379718857307347
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CC(S)=Cc2ccccc21",
        "std_free_energy": 3.0133700370788574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]