[
  {
    "molid": "mol7014",
    "smiles": "Cn1c(Cl)cc(=N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(Cl)cc(=N)nc1N",
        "std_free_energy": -3.8157496452331543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(Cl)cc(=[NH2+])nc1N",
        "std_free_energy": -6.959266662597656,
        "relative_population": 0.5149635979532738
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(Cl)cc(=N)[nH+]c1N",
        "std_free_energy": -6.735090732574463,
        "relative_population": 0.41154578786402163
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(Cl)cc(=N)nc1[NH3+]",
        "std_free_energy": -5.012328147888184,
        "relative_population": 0.07349061418270446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]