[
  {
    "molid": "mol7274",
    "smiles": "Nc1nc(C=Cc2ccccc2)nc(Cl)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(C=Cc2ccccc2)nc(Cl)c1N",
        "std_free_energy": -7.184594631195068,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c([NH3+])nc(C=Cc2ccccc2)nc1Cl",
        "std_free_energy": 2.150730848312378,
        "relative_population": 0.2892035998703613
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(C=Cc2ccccc2)nc(Cl)c1[NH3+]",
        "std_free_energy": 2.406524181365967,
        "relative_population": 0.22393091852273256
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(C=Cc2ccccc2)[nH+]c(Cl)c1N",
        "std_free_energy": 2.196789264678955,
        "relative_population": 0.2761854392716977
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]c(C=Cc2ccccc2)nc(Cl)c1N",
        "std_free_energy": 2.4675211906433105,
        "relative_population": 0.21068004233520854
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]