[
  {
    "molid": "mol21571",
    "smiles": "CCCN1CCN(c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN1CCN(c2ccccc2)CC1",
        "std_free_energy": -4.595063209533691,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH+]1CCN(c2ccccc2)CC1",
        "std_free_energy": -8.714832305908203,
        "relative_population": 0.9934551800510607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.925,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]