[
  {
    "molid": "mol4689",
    "smiles": "c1cnc2nccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2nccnc2c1",
        "std_free_energy": -10.056941032409668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2[nH+]ccnc2c1",
        "std_free_energy": -0.33350688219070435,
        "relative_population": 0.36527807396779016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH+]c2nccnc2c1",
        "std_free_energy": -0.7117705941200256,
        "relative_population": 0.5332138813157413
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1cnc2ncc[nH+]c2c1",
        "std_free_energy": 0.9470139741897583,
        "relative_population": 0.10150804471646857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]