[
  {
    "molid": "mol36239",
    "smiles": "CC(=O)Nc1ccccc1C(=NCCCN(C)C)c1ccccc1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1C",
        "std_free_energy": -7.3939409255981445,
        "relative_population": 0.17566571958451607
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C",
        "std_free_energy": -8.930448532104492,
        "relative_population": 0.8165519005083113
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=[OH+])Nc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1C",
        "std_free_energy": 0.12445151060819626,
        "relative_population": 0.14220893712901672
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1C",
        "std_free_energy": -1.669989824295044,
        "relative_population": 0.8555450055943339
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]