[
  {
    "molid": "mol4065",
    "smiles": "Cn1c(N)nc(Cl)cc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(Cl)cc1=N",
        "std_free_energy": -4.33596658706665,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(Cl)cc1=N",
        "std_free_energy": -4.967586994171143,
        "relative_population": 0.08713937683778337
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc(Cl)cc1=[NH2+]",
        "std_free_energy": -7.185154914855957,
        "relative_population": 0.8003721364500805
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(Cl)cc1=N",
        "std_free_energy": -5.222929000854492,
        "relative_population": 0.11248848671213607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]