[
  {
    "molid": "mol31651",
    "smiles": "O/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCCC[CH-][n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 3.529968500137329,
        "relative_population": 0.14679249194310398
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+]([CH-]CCCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": 2.54952335357666,
        "relative_population": 0.3912963168728365
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/[O-])cc2)cc1",
        "std_free_energy": 2.3914217948913574,
        "relative_population": 0.45831956240378047
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-]/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/O)cc2)cc1",
        "std_free_energy": -3.5178518295288086,
        "relative_population": 0.9957588231707798
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]