[
  {
    "molid": "mol34478",
    "smiles": "C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCc1ccccc1OC[C@H](CNC(C)C)OC(=O)C1CC1",
        "std_free_energy": -2.894254684448242,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCc1ccccc1OC[C@H](C[NH2+]C(C)C)OC(=O)C1CC1",
        "std_free_energy": -8.217988967895508,
        "relative_population": 0.998310130620619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]