[
  {
    "molid": "mol34982",
    "smiles": "CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)cc1",
        "std_free_energy": -2.7128419876098633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1",
        "std_free_energy": -9.521530151367188,
        "relative_population": 0.9826394569559349
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]