[
  {
    "molid": "mol25924",
    "smiles": "Clc1ccc(-n2cnnn2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc(-n2cnn[nH+]2)cc1",
        "std_free_energy": 15.419576644897461,
        "relative_population": 0.4321933519405708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc(-n2c[nH+]nn2)cc1",
        "std_free_energy": 16.17684555053711,
        "relative_population": 0.20267509029900047
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc(-n2cn[nH+]n2)cc1",
        "std_free_energy": 15.588191986083984,
        "relative_population": 0.3651315577604287
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1ccc(-n2c[nH+][nH+]n2)cc1",
        "std_free_energy": 21.302032470703125,
        "relative_population": 0.31344037870620023
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Clc1ccc(-n2c[nH+]n[nH+]2)cc1",
        "std_free_energy": 21.20867919921875,
        "relative_population": 0.3441103648272766
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Clc1ccc(-n2cn[nH+][nH+]2)cc1",
        "std_free_energy": 21.213518142700195,
        "relative_population": 0.3424492564665232
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]