[
  {
    "molid": "mol16433",
    "smiles": "O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCOCC3)cc1C2=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[NH+]3CCOCC3)cc1C2=O",
        "std_free_energy": -5.167705535888672,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(C[NH+]1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[NH+]3CCOCC3)cc1C2=O",
        "std_free_energy": 1.2124590873718262,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]