[
  {
    "molid": "mol16221",
    "smiles": "Cc1nc2cccnc2n2c(-c3ccccc3Cl)nnc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)nnc12",
        "std_free_energy": 1.0417953729629517,
        "relative_population": 0.44117042438165094
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ccc[nH+]c2n2c(-c3ccccc3Cl)nnc12",
        "std_free_energy": 1.591854214668274,
        "relative_population": 0.25451821596598556
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cccnc2n2c(-c3ccccc3Cl)[nH+]nc12",
        "std_free_energy": 2.137995958328247,
        "relative_population": 0.14741189352528505
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2cccnc2n2c(-c3ccccc3Cl)n[nH+]c12",
        "std_free_energy": 2.0756213665008545,
        "relative_population": 0.15689946612707836
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c2ccc[nH+]c2n2c(-c3ccccc3Cl)nnc12",
        "std_free_energy": 16.704010009765625,
        "relative_population": 0.4587819651640134
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1[nH+]c2cccnc2n2c(-c3ccccc3Cl)[nH+]nc12",
        "std_free_energy": 18.739723205566406,
        "relative_population": 0.059911104982821886
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1nc2cccnc2n2c(-c3ccccc3Cl)[nH+][nH+]c12",
        "std_free_energy": 16.753950119018555,
        "relative_population": 0.43643304221250984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]