[
  {
    "molid": "mol36164",
    "smiles": "O=C(O)CN(C/C=C/CN(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+](C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 1.7900633811950684,
        "relative_population": 0.989346962698708
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=C(O)C[NH+](C/C=C/C[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 12.10151481628418,
        "relative_population": 0.9992840409392149
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]