[
  {
    "molid": "mol34477",
    "smiles": "CC(=O)OC(CNC(C)C)COc1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)O[C@@H](CNC(C)C)COc1cccc2ccccc12",
        "std_free_energy": -2.222104549407959,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)O[C@@H](C[NH2+]C(C)C)COc1cccc2ccccc12",
        "std_free_energy": -8.180611610412598,
        "relative_population": 0.999151359557428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.27999973297119,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]