[
  {
    "molid": "mol25453",
    "smiles": "CN(C)/N=N/c1[nH]cnc1C(N)=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)/N=N/c1[nH]cnc1C(N)=O",
        "std_free_energy": 1.2795709371566772,
        "relative_population": 0.7714435858869929
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)/N=N/c1[nH]c[nH+]c1C(N)=O",
        "std_free_energy": 3.293881893157959,
        "relative_population": 0.1029200620689778
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)/N=[NH+]/c1[nH]cnc1C(N)=O",
        "std_free_energy": 3.094442844390869,
        "relative_population": 0.12563635204402923
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)/[NH+]=N/c1[nH]cnc1C(N)=O",
        "std_free_energy": 11.445860862731934,
        "relative_population": 0.836584456919278
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)/N=N/c1[nH]c[nH+]c1C(N)=O",
        "std_free_energy": 13.835508346557617,
        "relative_population": 0.07668299655688068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]