[
  {
    "molid": "mol37444",
    "smiles": "O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(N[C@@H](Cc1[nH]c2ccccc2[nH+]1)C(=O)[O-])c1ccccc1",
        "std_free_energy": -10.597732543945312,
        "relative_population": 0.9985382443541458
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)[O-])c1ccccc1",
        "std_free_energy": -11.36457347869873,
        "relative_population": 0.9999848217133972
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.17999982833862,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]