[
  {
    "molid": "mol29651",
    "smiles": "N#Cc1ccccc1CN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccccc1CN1CCN(CCO)CC1",
        "std_free_energy": -6.175585746765137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccccc1CN1CC[NH+](CCO)CC1",
        "std_free_energy": -7.9901933670043945,
        "relative_population": 0.747889039730829
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccccc1C[NH+]1CCN(CCO)CC1",
        "std_free_energy": -6.900487422943115,
        "relative_population": 0.2515265826318171
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]