[
  {
    "molid": "mol7092",
    "smiles": "COc1ccc(-c2cnc(N)nc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc(N)nc2)cc1",
        "std_free_energy": -8.599725723266602,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc(N)[nH+]c2)cc1",
        "std_free_energy": -0.6768433451652527,
        "relative_population": 0.41945801740132177
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc([NH3+])nc2)cc1",
        "std_free_energy": -1.0018420219421387,
        "relative_population": 0.5805419825986783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]