[
  {
    "molid": "mol8042",
    "smiles": "Nc1cnc2c(Cl)ncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2c(Cl)ncnc2n1",
        "std_free_energy": -7.54531717300415,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnc2c(Cl)ncnc2n1",
        "std_free_energy": 2.8499255180358887,
        "relative_population": 0.1640686650632538
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc2c(Cl)[nH+]cnc2n1",
        "std_free_energy": 2.358367919921875,
        "relative_population": 0.2682294115863738
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc2c(Cl)nc[nH+]c2n1",
        "std_free_energy": 2.384784698486328,
        "relative_population": 0.2612364273384355
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2c(Cl)ncnc2n1",
        "std_free_energy": 3.0059566497802734,
        "relative_population": 0.14036608433769224
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1cnc2c(Cl)ncnc2[nH+]1",
        "std_free_energy": 2.8376240730285645,
        "relative_population": 0.16609941167424472
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]