[
  {
    "molid": "mol2520",
    "smiles": "Nc1ccc([N+](=O)[O-])cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc([N+](=O)[O-])cn1",
        "std_free_energy": -7.648627758026123,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([N+](=O)[O-])c[nH+]1",
        "std_free_energy": 0.37415117025375366,
        "relative_population": 0.7519323878889531
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc([N+](=O)[O-])cn1",
        "std_free_energy": 1.4830962419509888,
        "relative_population": 0.24806761211104691
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]