[
  {
    "molid": "mol38279",
    "smiles": "CC(=O)Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cc2nc3cc(N(C)C)ccc3cc2cc1C",
        "std_free_energy": -5.7241058349609375,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc2[nH+]c3cc(N(C)C)ccc3cc2cc1C",
        "std_free_energy": -10.184053421020508,
        "relative_population": 0.8615513855191983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc2nc3cc([NH+](C)C)ccc3cc2cc1C",
        "std_free_energy": -8.186439514160156,
        "relative_population": 0.11687684737462706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.38000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]