[
  {
    "molid": "mol15429",
    "smiles": "O=[N+]([O-])c1cc(CN2CCOCC2)c(O)c2ccccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ccccc12",
        "std_free_energy": -8.389612197875977,
        "relative_population": 0.9964014801568548
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c(O)c2ccccc12",
        "std_free_energy": 0.32463324069976807,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cc(CN2CCOCC2)c([O-])c2ccccc12",
        "std_free_energy": -5.222830772399902,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.98000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]