[
  {
    "molid": "mol21579",
    "smiles": "CCCN1CCN(c2cccc(O)c2)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+]1CCN(c2cccc([O-])c2)CC1",
        "std_free_energy": -2.82700514793396,
        "relative_population": 0.17057793236572927
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCN1CCN(c2cccc(O)c2)CC1",
        "std_free_energy": -4.404757022857666,
        "relative_population": 0.8262886341846826
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH+]1CCN(c2cccc(O)c2)CC1",
        "std_free_energy": -9.348638534545898,
        "relative_population": 0.9792234510842509
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]