[
  {
    "molid": "mol34855",
    "smiles": "COc1ccccc1C(=NCCN(C)C)c1ccccc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1C(=[NH+]CCN(C)C)c1ccccc1OC",
        "std_free_energy": -6.4669575691223145,
        "relative_population": 0.12040371451872003
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1C(=NCC[NH+](C)C)c1ccccc1OC",
        "std_free_energy": -8.455570220947266,
        "relative_population": 0.8795962854812799
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccccc1C(=[NH+]CC[NH+](C)C)c1ccccc1OC",
        "std_free_energy": -0.5824530124664307,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.38000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]