[
  {
    "molid": "mol38521",
    "smiles": "NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)[O-]",
        "std_free_energy": -12.143745422363281,
        "relative_population": 0.9986260955994749
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCC(=O)N[NH2+]c1ccc(CO)cc1)C(=O)[O-]",
        "std_free_energy": -2.6917810440063477,
        "relative_population": 0.45891885270650007
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O",
        "std_free_energy": -2.8272414207458496,
        "relative_population": 0.5254913762817933
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]