[
  {
    "molid": "mol7580",
    "smiles": "CN1CCSC1=Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCSC1=Nc1ccccc1",
        "std_free_energy": -4.115844249725342,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCSC1=[NH+]c1ccccc1",
        "std_free_energy": -5.088787078857422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]