[
  {
    "molid": "mol25503",
    "smiles": "Nc1ccnn1-c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnn1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.595239162445068,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccnn1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 2.530775547027588,
        "relative_population": 0.5572022119624487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc[nH+]n1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 2.7605905532836914,
        "relative_population": 0.44279778803755127
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]