[
  {
    "molid": "mol3956",
    "smiles": "CN1CCCC(c2cccnc2)O1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCC[C@@H](c2ccc[nH+]c2)O1",
        "std_free_energy": -2.8737785816192627,
        "relative_population": 0.6609919247655601
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCC[C@@H](c2cccnc2)O1",
        "std_free_energy": -2.2060608863830566,
        "relative_population": 0.3390080752344398
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCC[C@@H](c2ccc[nH+]c2)O1",
        "std_free_energy": 2.9038896560668945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]