[
  {
    "molid": "mol26879",
    "smiles": "C[n+]1ccc(C(=O)CC(N)=O)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccc(C(=O)CC(N)=O)cc1",
        "std_free_energy": -4.955724239349365,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1ccc(C(=O)CC(N)=[OH+])cc1",
        "std_free_energy": 8.754756927490234,
        "relative_population": 0.9084278339513693
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[n+]1ccc(C(=[OH+])CC(N)=O)cc1",
        "std_free_energy": 11.049345016479492,
        "relative_population": 0.09157216604863083
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]