[
  {
    "molid": "mol17611",
    "smiles": "CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3c2)CC1",
        "std_free_energy": -2.482438564300537,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1CCN(C(=O)c2ccc3cc(OC4CC[NH+](C(C)C)CC4)ccc3c2)CC1",
        "std_free_energy": -8.339134216308594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]