[
  {
    "molid": "mol24886",
    "smiles": "COc1ccc(C(=NN)c2ccc(OC)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(C(=NN)c2ccc(OC)cc2)cc1",
        "std_free_energy": -4.221766948699951,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C(=N[NH3+])c2ccc(OC)cc2)cc1",
        "std_free_energy": -1.936729073524475,
        "relative_population": 0.39294249473449844
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(C(=[NH+]N)c2ccc(OC)cc2)cc1",
        "std_free_energy": -2.3716893196105957,
        "relative_population": 0.6070575052655015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]