[
  {
    "molid": "mol25892",
    "smiles": "Cc1ccc(-n2cnnn2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-n2cnn[nH+]2)cc1",
        "std_free_energy": 14.70091724395752,
        "relative_population": 0.3964649938928448
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-n2c[nH+]nn2)cc1",
        "std_free_energy": 15.139274597167969,
        "relative_population": 0.25575767040255615
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(-n2cn[nH+]n2)cc1",
        "std_free_energy": 14.831942558288574,
        "relative_population": 0.3477773357045992
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(-n2c[nH+][nH+]n2)cc1",
        "std_free_energy": 21.331867218017578,
        "relative_population": 0.3237354741809956
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc(-n2c[nH+]n[nH+]2)cc1",
        "std_free_energy": 21.28190803527832,
        "relative_population": 0.340319855670284
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccc(-n2cn[nH+][nH+]2)cc1",
        "std_free_energy": 21.29484748840332,
        "relative_population": 0.3359446701487204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]