[
  {
    "molid": "mol25159",
    "smiles": "Nc1ccc[n+](O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc[n+]([O-])c1",
        "std_free_energy": -8.14790153503418,
        "relative_population": 0.9999998608684889
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc[n+](O)c1",
        "std_free_energy": 1.0731443166732788,
        "relative_population": 0.9996238214621119
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc[n+](O)c1",
        "std_free_energy": 20.689638137817383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]