[
  {
    "molid": "mol6850",
    "smiles": "Cc1cc(=S)n(C)n1-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(=S)n(C)n1-c1ccccc1",
        "std_free_energy": -6.491652011871338,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(=[SH+])n(C)n1-c1ccccc1",
        "std_free_energy": 5.264730453491211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]