[
  {
    "molid": "mol37736",
    "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1",
        "std_free_energy": -4.812381267547607,
        "relative_population": 0.8958912445111425
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OC1CCCCC1",
        "std_free_energy": -2.038351535797119,
        "relative_population": 0.055912574151466526
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OC1CCCCC1",
        "std_free_energy": -7.826204776763916,
        "relative_population": 0.999752897335603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]