[
  {
    "molid": "mol34853",
    "smiles": "COc1ccccc1C(=NCCCCN(C)C)c1ccccc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1C(=NCCCC[NH+](C)C)c1ccccc1OC",
        "std_free_energy": -8.219745635986328,
        "relative_population": 0.8177381340758835
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1C(=[NH+]CCCCN(C)C)c1ccccc1OC",
        "std_free_energy": -6.7186479568481445,
        "relative_population": 0.18226186592411664
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccccc1C(=[NH+]CCCC[NH+](C)C)c1ccccc1OC",
        "std_free_energy": -5.484830856323242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.63000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]