[
  {
    "molid": "mol34854",
    "smiles": "COc1ccccc1C(=NCCCN(C)C)c1ccccc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1C(=NCCC[NH+](C)C)c1ccccc1OC",
        "std_free_energy": -8.57645034790039,
        "relative_population": 0.8431421513924524
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1C(=[NH+]CCCN(C)C)c1ccccc1OC",
        "std_free_energy": -6.894654750823975,
        "relative_population": 0.15685784860754765
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccccc1C(=[NH+]CCC[NH+](C)C)c1ccccc1OC",
        "std_free_energy": -3.762725591659546,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8899998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]