[
  {
    "molid": "mol3836",
    "smiles": "[O-][n+]1ccccc1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-][n+]1ccccc1S",
        "std_free_energy": -3.9798951148986816,
        "relative_population": 0.9234812728146554
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O[n+]1ccccc1[S-]",
        "std_free_energy": -1.489280104637146,
        "relative_population": 0.07651872718534458
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[n+]1ccccc1S",
        "std_free_energy": 11.914470672607422,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-][n+]1ccccc1[S-]",
        "std_free_energy": -6.478804588317871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]