[
  {
    "molid": "mol37746",
    "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c([O-])c1)C(=O)OCc1ccccc1",
        "std_free_energy": -2.257338523864746,
        "relative_population": 0.06287088221635344
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1",
        "std_free_energy": -4.901944637298584,
        "relative_population": 0.8850899233225811
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccc([O-])c(O)c1)C(=O)OCc1ccccc1",
        "std_free_energy": -2.0682525634765625,
        "relative_population": 0.05203919446106542
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1",
        "std_free_energy": -7.736046314239502,
        "relative_population": 0.9998633559802832
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.92999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]