[
  {
    "molid": "mol15448",
    "smiles": "O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCCOCC2)c1",
        "std_free_energy": -4.0149054527282715,
        "relative_population": 0.09667006046410634
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1",
        "std_free_energy": -6.24968957901001,
        "relative_population": 0.9033299395358937
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCCOCC2)c1",
        "std_free_energy": -4.917942047119141,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCCOCC2)c1",
        "std_free_energy": 0.8216411471366882,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.5900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]