[
  {
    "molid": "mol25925",
    "smiles": "Clc1cccc(-n2cnnn2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cccc(-n2cnn[nH+]2)c1",
        "std_free_energy": 15.308648109436035,
        "relative_population": 0.41240456942671827
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cccc(-n2c[nH+]nn2)c1",
        "std_free_energy": 15.964457511901855,
        "relative_population": 0.21404695989273465
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1cccc(-n2cn[nH+]n2)c1",
        "std_free_energy": 15.407605171203613,
        "relative_population": 0.37354847068054703
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1cccc(-n2c[nH+]n[nH+]2)c1",
        "std_free_energy": 21.21015167236328,
        "relative_population": 0.3445723922740173
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Clc1cccc(-n2cn[nH+][nH+]2)c1",
        "std_free_energy": 21.218631744384766,
        "relative_population": 0.34166274800381813
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Clc1cccc(-n2c[nH+][nH+]n2)c1",
        "std_free_energy": 21.30381202697754,
        "relative_population": 0.3137648597221646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]