[
  {
    "molid": "mol7320",
    "smiles": "Nc1cc(N)nc(N2CCCCC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(N)nc(N2CCCCC2)n1",
        "std_free_energy": -5.7576704025268555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(N)[nH+]c(N2CCCCC2)n1",
        "std_free_energy": -4.688035011291504,
        "relative_population": 0.1635992083574664
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])nc(N2CCCCC2)n1",
        "std_free_energy": -4.5753936767578125,
        "relative_population": 0.14617115808483208
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(N)nc([NH+]2CCCCC2)n1",
        "std_free_energy": -6.1276397705078125,
        "relative_population": 0.6902296335577015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]