[
  {
    "molid": "mol36005",
    "smiles": "O=C(O)CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O",
        "std_free_energy": -0.04896683990955353,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O",
        "std_free_energy": -7.853348731994629,
        "relative_population": 0.20835817834597117
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(O)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-]",
        "std_free_energy": -9.188125610351562,
        "relative_population": 0.7915835939806057
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6800000667572,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]