[
  {
    "molid": "mol37034",
    "smiles": "O=C(O)CCCn1cc[n+](CCCC(=O)O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CCC[n+]1ccn(CCCC(=O)O)c1",
        "std_free_energy": -7.991779327392578,
        "relative_population": 0.5999097922913201
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])CCCn1cc[n+](CCCC(=O)O)c1",
        "std_free_energy": -7.586618423461914,
        "relative_population": 0.40006154341130257
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)CCCn1cc[n+](CCCC(=O)O)c1",
        "std_free_energy": -1.1527726650238037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]