[
  {
    "molid": "mol34488",
    "smiles": "CC(C)NCC(O)COc1cccc2cccc(OCC(O)CNC(C)C)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H](O)CNC(C)C)c12",
        "std_free_energy": -0.6822266578674316,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NC[C@H](O)COc1cccc2cccc(OC[C@@H](O)C[NH2+]C(C)C)c12",
        "std_free_energy": -8.065143585205078,
        "relative_population": 0.982201188234379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]