[
  {
    "molid": "mol35637",
    "smiles": "CCN(CC)CCN=C(c1ccccc1O)c1ccccc1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCN=C(c1ccccc1O)c1ccccc1O",
        "std_free_energy": -8.85683822631836,
        "relative_population": 0.881748676003931
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH+]=C(c1ccccc1O)c1ccccc1O",
        "std_free_energy": -6.846075057983398,
        "relative_population": 0.1180542068685876
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH+]=C(c1ccccc1O)c1ccccc1O",
        "std_free_energy": -0.2448408603668213,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]