[
  {
    "molid": "mol7321",
    "smiles": "Cn1c(N)c(N)c(=O)n(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)c(N)c(=O)n(C)c1=O",
        "std_free_energy": -7.1991472244262695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)c([NH3+])c(=O)n(C)c1=O",
        "std_free_energy": 0.7513229846954346,
        "relative_population": 0.48260791709565976
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c([NH3+])c(N)c(=O)n(C)c1=O",
        "std_free_energy": 0.6817265748977661,
        "relative_population": 0.5173920829043402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]