[
  {
    "molid": "mol35446",
    "smiles": "CCCNc1ccc(C2(c3ccc(NCCC)cc3)OS(=O)(=O)c3ccccc32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNc1ccc(C2(c3ccc(NCCC)cc3)OS(=O)(=O)c3ccccc32)cc1",
        "std_free_energy": -4.874361991882324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNc1ccc(C2(c3ccc([NH2+]CCC)cc3)OS(=O)(=O)c3ccccc32)cc1",
        "std_free_energy": -2.595625400543213,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.57000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]