[
  {
    "molid": "mol30825",
    "smiles": "O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O",
        "std_free_energy": -5.344473361968994,
        "relative_population": 0.9995665645520454
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1/[NH+]=N/c1ccc(O)cc1O",
        "std_free_energy": 11.23131275177002,
        "relative_population": 0.15871378352428553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1[O-]",
        "std_free_energy": 9.988271713256836,
        "relative_population": 0.550123894166147
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1/N=[NH+]/c1ccc(O)cc1O",
        "std_free_energy": 11.505448341369629,
        "relative_population": 0.12065881920936193
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc([O-])cc1O",
        "std_free_energy": 11.159659385681152,
        "relative_population": 0.1705035031002055
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccccc1/[NH+]=[NH+]/c1ccc(O)cc1O",
        "std_free_energy": 12.776372909545898,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -5.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]