[
  {
    "molid": "mol14967",
    "smiles": "COc1cccc(NS(=O)(=O)c2ccccc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(NS(=O)(=O)c2ccccc2)c1",
        "std_free_energy": -5.674957275390625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc([N-]S(=O)(=O)c2ccccc2)c1",
        "std_free_energy": -2.2561168670654297,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.92999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]