[
  {
    "molid": "mol29652",
    "smiles": "COc1ccccc1N1CCN(CCC#N)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N1CCN(CCC#N)CC1",
        "std_free_energy": -6.614615440368652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1[NH+]1CCN(CCC#N)CC1",
        "std_free_energy": -2.895763874053955,
        "relative_population": 0.07449983516889702
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1N1CC[NH+](CCC#N)CC1",
        "std_free_energy": -5.411989212036133,
        "relative_population": 0.9224399240999578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]