[
  {
    "molid": "mol21578",
    "smiles": "CCCN1CCN(c2ccccc2O)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+]1CCN(c2ccccc2[O-])CC1",
        "std_free_energy": -2.9649288654327393,
        "relative_population": 0.12028390614483271
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCN1CCN(c2ccccc2O)CC1",
        "std_free_energy": -4.919189929962158,
        "relative_population": 0.8490481492097613
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+]1CCN(c2ccccc2O)CC1",
        "std_free_energy": -8.855287551879883,
        "relative_population": 0.9847540535978434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]