[
  {
    "molid": "mol19505",
    "smiles": "O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1",
        "std_free_energy": -3.901759624481201,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Cc1ccccc1)NC1CC[NH+](CCCN2C(=O)COc3ccccc32)CC1",
        "std_free_energy": -8.651817321777344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]