[
  {
    "molid": "mol17964",
    "smiles": "NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/[O-])cc2)cc1",
        "std_free_energy": -2.9522335529327393,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": -5.727118968963623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]