[
  {
    "molid": "mol27833",
    "smiles": "O=[N+]([O-])NCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])NCCO",
        "std_free_energy": -6.935613632202148,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=[N+]([O-])[N-]CCO",
        "std_free_energy": -6.820982933044434,
        "relative_population": 0.9999998226629854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]