[
  {
    "molid": "mol15018",
    "smiles": "O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(O)c(CN2CCOCCOCCOCCOCC2)c1",
        "std_free_energy": -4.056463718414307,
        "relative_population": 0.09328394177455868
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCCOCCOCCOCC2)c1",
        "std_free_energy": -6.3306450843811035,
        "relative_population": 0.9067160582254412
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCCOCCOCCOCC2)c1",
        "std_free_energy": -4.987883567810059,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(CN2CCOCCOCCOCCOCC2)c1",
        "std_free_energy": 0.5884462594985962,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6899996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]