[
  {
    "molid": "mol38530",
    "smiles": "NC(CCC(=O)OCc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCC(=O)OCc1ccccc1)C(=O)[O-]",
        "std_free_energy": -11.531704902648926,
        "relative_population": 0.9999746751530567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCC(=O)OCc1ccccc1)C(=O)O",
        "std_free_energy": -1.89557683467865,
        "relative_population": 0.9953572333529006
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.49000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]