[
  {
    "molid": "mol4808",
    "smiles": "O=CN1CCNc2ncncc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=CN1CCNc2ncncc21",
        "std_free_energy": -6.244459629058838,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=CN1CC[NH2+]c2ncncc21",
        "std_free_energy": -1.451745867729187,
        "relative_population": 0.22422330107802663
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=CN1CCNc2nc[nH+]cc21",
        "std_free_energy": -2.0708723068237305,
        "relative_population": 0.41645102772746767
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=CN1CCNc2[nH+]cncc21",
        "std_free_energy": -1.9233325719833374,
        "relative_population": 0.35932567119450565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]