[
  {
    "molid": "mol5285",
    "smiles": "Nc1cccc2c(S(=O)(=O)O)cccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1cccc2c(S(=O)(=O)[O-])cccc12",
        "std_free_energy": -2.1294333934783936,
        "relative_population": 0.9679639478377884
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2c(S(=O)(=O)[O-])cccc12",
        "std_free_energy": -10.318357467651367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.69000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]