[
  {
    "molid": "mol26031",
    "smiles": "Clc1ccc(-n2nnnc2-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc(-n2[nH+]nnc2-c2ccccc2)cc1",
        "std_free_energy": 15.069685935974121,
        "relative_population": 0.3797425782026675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc(-n2n[nH+]nc2-c2ccccc2)cc1",
        "std_free_energy": 15.122169494628906,
        "relative_population": 0.3603263104170301
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(-n2nn[nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 15.448762893676758,
        "relative_population": 0.2599311113803023
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1ccc(-n2[nH+][nH+]nc2-c2ccccc2)cc1",
        "std_free_energy": 21.26805877685547,
        "relative_population": 0.32591802688534416
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Clc1ccc(-n2n[nH+][nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 21.287517547607422,
        "relative_population": 0.3196373678449179
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Clc1ccc(-n2[nH+]n[nH+]c2-c2ccccc2)cc1",
        "std_free_energy": 21.184152603149414,
        "relative_population": 0.3544446052697379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]