[
  {
    "molid": "mol17963",
    "smiles": "NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/[O-])cc3)c2)cc1",
        "std_free_energy": -2.9341049194335938,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1",
        "std_free_energy": -5.8043928146362305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]