[
  {
    "molid": "mol15151",
    "smiles": "O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1",
        "std_free_energy": -5.427252769470215,
        "relative_population": 0.538155735770651
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1",
        "std_free_energy": -5.274332523345947,
        "relative_population": 0.4618442642293489
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(O)c(C[NH+]2CCOCC2)c1",
        "std_free_energy": -3.619823455810547,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc([O-])c(CN2CCOCC2)c1",
        "std_free_energy": -2.864932060241699,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9200001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.02000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6100001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.53000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]