[
  {
    "molid": "mol21061",
    "smiles": "O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=N/[O-])Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1",
        "std_free_energy": -2.7431533336639404,
        "relative_population": 0.897728503552577
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(/C=N/O)[N-]c1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1",
        "std_free_energy": -0.5709166526794434,
        "relative_population": 0.10227149644742302
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(/C=N/O)Nc1ccc[n+](Cc2cccc(C[n+]3cccc(NC(=O)/C=N/O)c3)c2)c1",
        "std_free_energy": -4.70950984954834,
        "relative_population": 0.9999529455947573
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]