[
  {
    "molid": "mol7257",
    "smiles": "Nc1ncc(Cl)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Cl)c(N)n1",
        "std_free_energy": -6.432048797607422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Cl",
        "std_free_energy": -3.0748395919799805,
        "relative_population": 0.42125902373938756
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(Cl)c([NH3+])n1",
        "std_free_energy": -2.5257604122161865,
        "relative_population": 0.24326921798273213
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cl)c[nH+]1",
        "std_free_energy": -2.055891752243042,
        "relative_population": 0.15206378379250526
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncc(Cl)c(N)[nH+]1",
        "std_free_energy": -2.24330472946167,
        "relative_population": 0.18340797448537502
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]