[
  {
    "molid": "mol25506",
    "smiles": "Nc1cnn(-c2cccc([N+](=O)[O-])c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnn(-c2cccc([N+](=O)[O-])c2)c1",
        "std_free_energy": -6.86505126953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c[nH+]n(-c2cccc([N+](=O)[O-])c2)c1",
        "std_free_energy": 3.1063637733459473,
        "relative_population": 0.08400041818645292
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cnn(-c2cccc([N+](=O)[O-])c2)c1",
        "std_free_energy": 0.7171696424484253,
        "relative_population": 0.9159995818135471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]