[
  {
    "molid": "mol29632",
    "smiles": "Cc1ccccc1CN1CCN(CCO)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1CN1CCN(CCO)CC1",
        "std_free_energy": -5.6409525871276855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1C[NH+]1CCN(CCO)CC1",
        "std_free_energy": -8.495539665222168,
        "relative_population": 0.6105606945702542
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1CN1CC[NH+](CCO)CC1",
        "std_free_energy": -8.045154571533203,
        "relative_population": 0.3891607949062036
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]