[
  {
    "molid": "mol37297",
    "smiles": "O=C(O)[C@@H](NCC[C@H](O)C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)O",
        "std_free_energy": -6.378435134887695,
        "relative_population": 0.10484683978253437
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)O)[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-]",
        "std_free_energy": -8.15408706665039,
        "relative_population": 0.6190292642911926
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-]",
        "std_free_energy": -6.969641208648682,
        "relative_population": 0.1893707417662061
      },
      {
        "id": "-1_13",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]([NH2+]CC[C@H](O)C(=O)[O-])[C@@H](O)C[NH+]1CC[C@H]1C(=O)[O-]",
        "std_free_energy": -15.01978874206543,
        "relative_population": 0.9848685085112273
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.23000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]