[
  {
    "molid": "mol34713",
    "smiles": "CC(=O)N1CCN(c2ccccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(c2ccccn2)CC1",
        "std_free_energy": -5.456515789031982,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+](c2ccccn2)CC1",
        "std_free_energy": -3.2083165645599365,
        "relative_population": 0.24658758907817996
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(c2cccc[nH+]2)CC1",
        "std_free_energy": -4.285431385040283,
        "relative_population": 0.7240294597309174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]