[
  {
    "molid": "mol26689",
    "smiles": "Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -5.237970352172852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c([N+](=O)[O-])cccc12",
        "std_free_energy": -7.449029922485352,
        "relative_population": 0.475657886919259
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2c([N+](=O)[O-])cccc12",
        "std_free_energy": -7.546475410461426,
        "relative_population": 0.524342113080741
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]