[
  {
    "molid": "mol37997",
    "smiles": "C[n+]1c2ccccc2c(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)c2ccccc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c2ccccc2c(-c2ccc(N3CCOCCOCCOCCOCC3)cc2)c2ccccc21",
        "std_free_energy": -6.274343490600586,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1c2ccccc2c(-c2ccc([NH+]3CCOCCOCCOCCOCC3)cc2)c2ccccc21",
        "std_free_energy": 3.526589870452881,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.51999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]