[
  {
    "molid": "mol21055",
    "smiles": "O=C(/C=N\\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\\O)c2)c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(/C=N\\[O-])Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\\O)c2)c1",
        "std_free_energy": -3.506500244140625,
        "relative_population": 0.957796170094956
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(/C=N\\O)Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N\\O)c2)c1",
        "std_free_energy": -5.006747245788574,
        "relative_population": 0.9999533016723315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]