[
  {
    "molid": "mol8396",
    "smiles": "c1ccc2c(c1)CN1CCCN2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)CN1CCCN2C1",
        "std_free_energy": -4.775692939758301,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CN1CCC[NH+]2C1",
        "std_free_energy": -4.170723915100098,
        "relative_population": 0.05315329044150578
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)C[NH+]1CCCN2C1",
        "std_free_energy": -7.050681114196777,
        "relative_population": 0.9468467095584943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]