[
  {
    "molid": "mol35833",
    "smiles": "CCNc1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH2+]c1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -1.6474981307983398,
        "relative_population": 0.4821522399586844
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCNc1ccc(S(=O)(=O)O)cc1",
        "std_free_energy": -1.7189195156097412,
        "relative_population": 0.5178477600413156
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -10.535112380981445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.80999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.5699999332428,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.35999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]