[
  {
    "molid": "mol37666",
    "smiles": "NCC(=O)N[C@H](Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -11.273031234741211,
        "relative_population": 0.9999099294367898
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -2.703091621398926,
        "relative_population": 0.976866925446463
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.10999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]