[
  {
    "molid": "mol7549",
    "smiles": "c1ccc(NC2=NCCCS2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(NC2=NCCCS2)cc1",
        "std_free_energy": -3.1403415203094482,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(NC2=[NH+]CCCS2)cc1",
        "std_free_energy": -7.611734390258789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]