[
  {
    "molid": "mol21062",
    "smiles": "O=C(/C=N/O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=N/[O-])Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1",
        "std_free_energy": -3.2997934818267822,
        "relative_population": 0.9333040919709242
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(/C=N/O)[N-]c1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1",
        "std_free_energy": -0.6612060070037842,
        "relative_population": 0.06669590802907577
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C(/C=N/O)Nc1ccc[n+](Cc2ccc(C[n+]3cccc(NC(=O)/C=N/O)c3)cc2)c1",
        "std_free_energy": -4.669844627380371,
        "relative_population": 0.999952164481917
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]