[
  {
    "molid": "mol16446",
    "smiles": "O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O",
        "std_free_energy": -5.931145191192627,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CC[NH+](CCO)CC3)cc1C2=O",
        "std_free_energy": -7.342551231384277,
        "relative_population": 0.4557781004723879
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCN(CCO)CC3)cc1C2=O",
        "std_free_energy": -7.519902229309082,
        "relative_population": 0.544221899527612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]