[
  {
    "molid": "mol32160",
    "smiles": "NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O",
        "std_free_energy": -3.3461976051330566,
        "relative_population": 0.40170247407765686
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1[O-]",
        "std_free_energy": -3.7445740699768066,
        "relative_population": 0.5982975259223432
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Cc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O",
        "std_free_energy": -8.797009468078613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]