[
  {
    "molid": "mol16439",
    "smiles": "CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CN4CCN(C)CC4)cc2C3=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CN4CCN(C)CC4)cc2C3=O)CC1",
        "std_free_energy": -5.9376397132873535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)C[NH+]4CCN(C)CC4)cc2C3=O)CC1",
        "std_free_energy": -6.5560808181762695,
        "relative_population": 0.22805021161947397
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCN(CC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CN4CC[NH+](C)CC4)cc2C3=O)CC1",
        "std_free_energy": -7.775434494018555,
        "relative_population": 0.771949788380526
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]