[
  {
    "molid": "mol36598",
    "smiles": "COC(=O)CNC(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)CNC(=O)c1ccc(N)cc1",
        "std_free_energy": -7.276150226593018,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)CNC(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 1.2693442106246948,
        "relative_population": 0.8896951522313175
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)CNC(=[OH+])c1ccc(N)cc1",
        "std_free_energy": 3.8784828186035156,
        "relative_population": 0.06547970651840422
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]