[
  {
    "molid": "mol12782",
    "smiles": "O=Nc1c(O)ccc2ncsc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=Nc1c(O)ccc2ncsc12",
        "std_free_energy": -3.8827016353607178,
        "relative_population": 0.999984173559525
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=Nc1c([O-])ccc2ncsc12",
        "std_free_energy": -6.623055934906006,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4299998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.42999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]