[
  {
    "molid": "mol36708",
    "smiles": "N#Cc1ccc(C2=NN(c3ccccc3)C(c3ccc(C(=O)O)cc3)C2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C2=[NH+]N(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1",
        "std_free_energy": -3.784863233566284,
        "relative_population": 0.3758819435080332
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)O)cc3)C2)cc1",
        "std_free_energy": -4.245760440826416,
        "relative_population": 0.595959267325445
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(C(=O)[O-])cc3)C2)cc1",
        "std_free_energy": -9.169655799865723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]