[
  {
    "molid": "mol32199",
    "smiles": "O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nc(-c2ccccc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C[n+]1ccc(/C=N/[O-])cc1)Nc1nc(-c2ccccc2)cs1",
        "std_free_energy": -2.6340503692626953,
        "relative_population": 0.09520258764582289
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(C[n+]1ccc(/C=N/O)cc1)[N-]c1nc(-c2ccccc2)cs1",
        "std_free_energy": -4.881443977355957,
        "relative_population": 0.9009058261548037
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(C[n+]1ccc(/C=N/[O-])cc1)[N-]c1nc(-c2ccccc2)cs1",
        "std_free_energy": -2.110727548599243,
        "relative_population": 0.968948648933385
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]