[
  {
    "molid": "mol36237",
    "smiles": "CN(C)CCCCN=C(c1ccccc1O)c1ccccc1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCN=C(c1ccccc1O)c1ccccc1O",
        "std_free_energy": -9.478609085083008,
        "relative_population": 0.8803186117270895
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCC[NH+]=C(c1ccccc1O)c1ccccc1O",
        "std_free_energy": -7.468342304229736,
        "relative_population": 0.11792126074031531
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCC[NH+]=C(c1ccccc1O)c1ccccc1O",
        "std_free_energy": -3.231484889984131,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]