[
  {
    "molid": "mol37744",
    "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCCc1ccccc1",
        "std_free_energy": -2.05538010597229,
        "relative_population": 0.05153186478231333
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1",
        "std_free_energy": -4.917648792266846,
        "relative_population": 0.9018687831594318
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCc1ccccc1",
        "std_free_energy": -7.659871578216553,
        "relative_population": 0.9999804821853142
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]