[
  {
    "molid": "mol37036",
    "smiles": "O=C(O)Cn1cc[n+](CC(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[n+]1ccn(CC(=O)O)c1",
        "std_free_energy": -7.185674667358398,
        "relative_population": 0.8451908128242979
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])Cn1cc[n+](CC(=O)O)c1",
        "std_free_energy": -5.488261699676514,
        "relative_population": 0.15480239740937982
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1cc[n+](CC(=O)O)c1",
        "std_free_energy": 3.800593376159668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.33000004291534,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.44000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]