[
  {
    "molid": "mol34479",
    "smiles": "C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1",
        "std_free_energy": -2.7910656929016113,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCOc1ccccc1OC[C@@H](C[NH2+]C(C)C)OC(=O)C1CC1",
        "std_free_energy": -8.160602569580078,
        "relative_population": 0.9977033215082474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]