[
  {
    "molid": "mol35227",
    "smiles": "NC(Cc1ccccc1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.15317440032959,
        "relative_population": 0.9998116746306862
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)O",
        "std_free_energy": -2.5493524074554443,
        "relative_population": 0.9978056193253227
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]