[
  {
    "molid": "mol25737",
    "smiles": "C[n+]1cnc(O)c(N)c1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1cnc(O)c(N)c1N",
        "std_free_energy": 0.62080317735672,
        "relative_population": 0.974954747427063
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1cnc(O)c(N)c1[NH3+]",
        "std_free_energy": 11.79198169708252,
        "relative_population": 0.14342170792529155
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[n+]1cnc([O-])c([NH3+])c1[NH3+]",
        "std_free_energy": 11.159744262695312,
        "relative_population": 0.26989330961389874
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[n+]1cnc(O)c([NH3+])c1N",
        "std_free_energy": 11.453500747680664,
        "relative_population": 0.2011941266788914
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[n+]1cnc([OH2+])c(N)c1N",
        "std_free_energy": 11.697732925415039,
        "relative_population": 0.1575965156892021
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C[n+]1c[nH+]c(O)c(N)c1N",
        "std_free_energy": 11.328888893127441,
        "relative_population": 0.22789434009271622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]