[
  {
    "molid": "mol4705",
    "smiles": "CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(Cc2ccccc2)c2ncnc(C)c21",
        "std_free_energy": -6.703629493713379,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(Cc2ccccc2)c2[nH+]cnc(C)c21",
        "std_free_energy": -0.7155423164367676,
        "relative_population": 0.31102925910119955
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+](Cc2ccccc2)c2ncnc(C)c21",
        "std_free_energy": -0.5799901485443115,
        "relative_population": 0.27160120180228775
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(Cc2ccccc2)c2nc[nH+]c(C)c21",
        "std_free_energy": -1.009627342224121,
        "relative_population": 0.41736953909651275
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]