[
  {
    "molid": "mol29357",
    "smiles": "NC(=O)NC(Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)N[C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -3.5496301651000977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[OH+])N[C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": 6.798083782196045,
        "relative_population": 0.44439381138207945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)N[C@@H](Cc1ccccc1)C(O)=[OH+]",
        "std_free_energy": 6.574735164642334,
        "relative_population": 0.5556061886179204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]