[
  {
    "molid": "mol7090",
    "smiles": "COc1ncncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncncc1N",
        "std_free_energy": -7.197169780731201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc[nH+]cc1N",
        "std_free_energy": 0.9667194485664368,
        "relative_population": 0.38718395809998213
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncncc1[NH3+]",
        "std_free_energy": 1.7393609285354614,
        "relative_population": 0.178798315945946
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1[nH+]cncc1N",
        "std_free_energy": 0.8525339961051941,
        "relative_population": 0.43401772595407195
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]