[
  {
    "molid": "mol9407",
    "smiles": "CC1(CCC(=O)O)N=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(CCC(=O)[O-])N=[NH+]1",
        "std_free_energy": -1.6915791034698486,
        "relative_population": 0.060201272087351564
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(CCC(=O)O)N=N1",
        "std_free_energy": -4.43955135345459,
        "relative_population": 0.9397987279126484
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(CCC(=O)O)N=[NH+]1",
        "std_free_energy": 4.530576705932617,
        "relative_population": 0.9416455395839334
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(CCC(=O)[O-])[NH+]=[NH+]1",
        "std_free_energy": 7.311669826507568,
        "relative_population": 0.05835446041606659
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]