[
  {
    "molid": "mol17064",
    "smiles": "c1ccc(-c2cnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cnn[nH]2)cc1",
        "std_free_energy": -5.890968322753906,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH+]n[nH]2)cc1",
        "std_free_energy": 6.979673862457275,
        "relative_population": 0.34929784042688816
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cn[nH+][nH]2)cc1",
        "std_free_energy": 6.357546806335449,
        "relative_population": 0.6507021595731118
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(-c2cnn[n-]2)cc1",
        "std_free_energy": -1.7707982063293457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]