[
  {
    "molid": "mol17222",
    "smiles": "CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12",
        "std_free_energy": -5.624340057373047,
        "relative_population": 0.05972390920484285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2nc3ccccc3cc12",
        "std_free_energy": -8.380781173706055,
        "relative_population": 0.9402760907951572
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3cc12",
        "std_free_energy": -1.6646556854248047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.23999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]