[
  {
    "molid": "mol14522",
    "smiles": "Cc1ccc2nc3ccc(N)cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2nc3ccc(N)cc3nc2c1",
        "std_free_energy": -7.991860389709473,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]c3ccc(N)cc3nc2c1",
        "std_free_energy": -2.363779067993164,
        "relative_population": 0.3277193438202919
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2nc3ccc(N)cc3[nH+]c2c1",
        "std_free_energy": -2.961317300796509,
        "relative_population": 0.5956753571055462
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc2nc3ccc([NH3+])cc3nc2c1",
        "std_free_energy": -0.9102877378463745,
        "relative_population": 0.07660529907416187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]