[
  {
    "molid": "mol31196",
    "smiles": "C[n+]1ccc(/C(O)=C/C(N)=O)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[n+]1ccc(/C([O-])=C/C(N)=O)cc1",
        "std_free_energy": -3.2419464588165283,
        "relative_population": 0.9963384965803533
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccc(/C(O)=C/C(N)=O)cc1",
        "std_free_energy": -5.106522560119629,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]