[
  {
    "molid": "mol38311",
    "smiles": "NCC(=O)Oc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC(=O)Oc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -3.8244950771331787,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)Oc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -6.102518081665039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]