[
  {
    "molid": "mol6981",
    "smiles": "CC(=O)Nc1cnc(S)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cnc(S)nc1N",
        "std_free_energy": -6.838525295257568,
        "relative_population": 0.9999852882193304
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1cnc([S-])nc1N",
        "std_free_energy": -0.719253659248352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]