[
  {
    "molid": "mol35630",
    "smiles": "CCN(CC)CC(=O)Nc1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CC(=O)Nc1ccc(N)cc1",
        "std_free_energy": -4.792782306671143,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC(=O)Nc1ccc(N)cc1",
        "std_free_energy": -8.455127716064453,
        "relative_population": 0.9170428750725829
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC(=O)Nc1ccc([NH3+])cc1",
        "std_free_energy": -6.035500526428223,
        "relative_population": 0.08157534219578388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]