[
  {
    "molid": "mol34491",
    "smiles": "CC(C)Nc1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Nc1ccc(S(=O)(=O)O)cc1",
        "std_free_energy": -2.023336410522461,
        "relative_population": 0.47318952318950336
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[NH2+]c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -2.130681276321411,
        "relative_population": 0.5268104768104966
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Nc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -9.840452194213867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.15999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.92000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]