[
  {
    "molid": "mol38420",
    "smiles": "O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CC(O)CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[C@H](O)CO",
        "std_free_energy": -6.889682769775391,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1C[NH+]=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1C[C@H](O)CO",
        "std_free_energy": -0.545626699924469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.35999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]